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  • 201.
    Bratu, Claudia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Machine Learning of Crystal Formation Energies with Novel Structural Descriptors2017Självständigt arbete på avancerad nivå (masterexamen), 20 poäng / 30 hpStudentuppsats (Examensarbete)
    Abstract [en]

    To assist technology advancements, it is important to continue the search for new materials. The stability of a crystal structures is closely connected to its formation energy. By calculating the formation energies of theoretical crystal structures it is possible to find new stable materials. However, the number of possible structures are so many that traditional methods relying on quantum mechanics, such as Density Functional Theory (DFT), require too much computational time to be viable in such a project. A presented alternative to such calculations is machine learning. Machine learning is an umbrella term for algorithms that can use information gained from one set of data to predict properties of new, similar data. Feature vector representations (descriptors) are used to present data in an appropriate manner to the machine. Thus far, no combination of machine learning method and feature vector representation has been established as general and accurate enough to be of practical use for accelerating the phase diagram calculations necessary for predicting material stability. It is important that the method predicts all types of structures equally well, regardless of stability, composition, or geometrical structure. In this thesis, the performances of different feature vector representations were compared to each other. The machine learning method used was primarily Kernel Ridge Regression, implemented in Python. The training and validation were performed on two different datasets and subsets of these. The representation which consistently yielded the lowest cross-validated error was a representation using the Voronoi tessellation of the structure by Ward et. al. [Phys. Rev. B 96, 024104 (2017)]. Following up was an experimental representation called the SLATM representation presented by Huang and von Lilienfeld [arXiv:1707.04146], which is partially based on the Radial Distribution Function. The Voronoi representation achieved an MAE of 0.16 eV/atom at 3534 training set size for one of the sets, and 0.28 eV/atom at 10086 training set size for the other set. The effect of separating linear and non-linear energy contributions was evaluated using the sinusoidal and Coulomb representations. The result was that separating these improved the error for small training set sizes, but the effect diminishes as the training set size increases. The results from this thesis implicate that further work is still required for machine learning to be used effectively in the search for new materials.

  • 202.
    Brodin, G.
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    A new decay channel for upper-hybrid waves2016Ingår i: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 91, nr 10, artikel-id 104005Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We look here at a three-wave interaction process involving only electrostatic waves in an electron plasma with stationary ions. Special attention is given to the case with an upper-hybrid wave as a pump wave, where a new decay channel is pointed out. The corresponding growth rate is calculated.

  • 203.
    Brodin, G.
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    A simple electron plasma wave2017Ingår i: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 381, nr 11, s. 1033-1035Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Considering a class of solutions where the density perturbations are functions of time, but not of space, we derive a new exact large amplitude wave solution for a cold uniform electron plasma. This result illustrates that most simple analytical solutions can appear even if the density perturbations are large. (C) 2016 Elsevier B.V. All rights reserved.

  • 204.
    Brodin, G
    et al.
    Umeå University, Sweden .
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Alfven wave interactions within the Hall-MHD description2013Ingår i: Journal of Plasma Physics, ISSN 0022-3778, E-ISSN 1469-7807, Vol. 79, s. 909-911Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We show that comparatively simple expressions for the Alfven wave coupling coefficients can be deduced from the well-known Hall-magnetohydrodynamics (MHD) model equations.

  • 205.
    Brodin, G.
    et al.
    Umeå University, Sweden .
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Large amplitude electron plasma oscillations2014Ingår i: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 378, nr 22-23, s. 1632-1635Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We consider a cold plasma in order to find new large-amplitude wave solutions in the long-wavelength limit. Accordingly we derive two generic coupled equations which describe the energy exchange between the electrostatic and electromagnetic waves. A new kind of quasi-periodic behavior is found. Our derivations may be considered as a prerequisite to extended studies of stimulated Raman scattering for cases where the wave amplitudes are so large that standard perturbation techniques are not applicable.

  • 206.
    Brodin, G.
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Nonlinear dynamics of a cold collisional electron plasma2017Ingår i: Physics of Plasmas, ISSN 1070-664X, E-ISSN 1089-7674, Vol. 24, nr 12, artikel-id 124505Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We study the influence of collisions on the dynamics of a cold non-relativistic plasma. It is shown that even a comparatively small collision frequency can significantly change the large amplitude wave solution. Published by AIP Publishing.

  • 207.
    Brodin, G.
    et al.
    Umea Univ, Dept Phys, SE-90187 Umea, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Nonlinear dynamics of large amplitude modes in a magnetized plasma2014Ingår i: Physics of Plasmas, ISSN 1070-664X, E-ISSN 1089-7674, Vol. 21, s. 122301-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We derive two equations describing the coupling between electromagnetic and electrostaticoscillations in one-dimensional geometry in a magnetized cold and non-relativistic plasma. The nonlinear interaction between the wave modes is studied numerically. The effects of the external magnetic field strength and the initial electromagneticpolarization are of particular interest here. New results can, thus, be identified.

  • 208.
    Brodin, G.
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Nonlinear wave interactions of kinetic sound waves2015Ingår i: Annales Geophysicae, ISSN 0992-7689, E-ISSN 1432-0576, Vol. 33, nr 8, s. 1007-1010Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We reconsider the nonlinear resonant interaction between three electrostatic waves in a magnetized plasma. The general coupling coefficients derived from kinetic theory are reduced here to the low-frequency limit. The main contribution to the coupling coefficient we find in this way agrees with the coefficient recently presented in Annales Geophysicae. But we also deduce another contribution which sometimes can be important, and which qualitatively agrees with that of an even more recent paper. We have thus demonstrated how results derived from fluid theory can be improved and generalized by means of kinetic theory. Possible extensions of our results are outlined.

  • 209.
    Brodin, G
    et al.
    Department of Physics, Umeå University, Umeå, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan. Department of Physics, Umeå University, Umeå, Sweden.
    On the parametric decay of waves in magnetized plasmas2009Ingår i: Journal of Plasma Physics, ISSN 0022-3778, E-ISSN 1469-7807, Vol. 75, s. 9-13Artikel i tidskrift (Övrigt vetenskapligt)
    Abstract [en]

    We reconsider the theory for three-wave interactions in cold plasmas. In particular, we demonstrate that previously overlooked formulations of the general theory are highly useful when deriving concrete expressions for specific cases. We also pointout that many previous results deduced directly from the basic plasma equations contain inappropriate approximations leading to unphysical results. Finally, generalizations to more elaborate plasma models containing, for example, kinetic effects are given.

  • 210.
    Brodin, G
    et al.
    Umeå University.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Three-wave coupling coefficients for a magnetized plasma2012Ingår i: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 85, nr 3, s. 035504-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The resonant interaction between three waves in a uniform magnetized plasma is reconsidered. Starting from previous kinetic expressions, which contain a general but too little used result, we are able to improve the formulae. This leads to an explicit expression for the three-wave coupling coefficient which applies for arbitrary wave propagation in a magnetized Vlasov plasma.

  • 211.
    Brodin, G.
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Three-wave coupling coefficients for perpendicular wave propagation in a magnetized plasma2015Ingår i: Physics of Plasmas, ISSN 1070-664X, E-ISSN 1089-7674, Vol. 22, nr 10, artikel-id 104503Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The resonant interaction between three waves in a uniform magnetized plasma is reconsidered. Starting from previous kinetic expressions, we limit our investigation to waves propagating perpendicularly to the external magnetic field. It is shown that reliable results can only be obtained in the two-dimensional case, i.e., when the wave vectors have both x and y components. (C) 2015 AIP Publishing LLC.

  • 212.
    Brodin, G.
    et al.
    Umeå University, Sweden .
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Wave Generation in a Warm Magnetized Multi-Component Plasma2014Ingår i: Contributions to Plasma Physics, ISSN 0863-1042, E-ISSN 1521-3986, Vol. 54, nr 7, s. 623-625Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The resonant interaction between three waves propagating perpendicularly to an external magnetic field in a plasma is considered. We present the explicit expressions for the three wave coupling coefficients of a warm multi-component plasma. The results of previous work on the generation of THz radiation by laser plasma interaction are significantly improved.

  • 213.
    Brodin, Gert
    et al.
    Umeå University, Umeå, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Stimulated Brillouin scattering in magnetized plasmas2013Ingår i: Journal of Plasma Physics, ISSN 0022-3778, E-ISSN 1469-7807, Vol. 79, nr 6, s. 983-986Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Previous theory for stimulated Brillouin scattering is reconsidered and generalized. We introduce an effective ion sound velocity that turns out to be useful in describing scattering instabilities.

  • 214.
    Brodin, Gert
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Three-wave coupling coefficients for a magnetized plasma2012Konferensbidrag (Övrigt vetenskapligt)
    Abstract [en]

    The resonant interaction between three waves in a uniform magnetized plasma is reconsidered. Starting from previous kinetic expressions, that contain a general but too little used result, we are able to improve the formulas. This leads to an explicit expression for the three wave coupling coefficient which applies for arbitrary wave propagation in a magnetized Vlasov plasma.

  • 215.
    Brodin, Gert
    et al.
    Umeå University, Sweden.
    Stenflo, Lennart
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Juul Rasmussen, Jens
    Technical University of Denmark, Denmark.
    Focus issue to honour Hans L Pecseli on his 70th birthday2017Ingår i: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 92, nr 1, artikel-id 010301Artikel i tidskrift (Övrigt vetenskapligt)
    Abstract [en]

    n/a

  • 216.
    Bugaev, K. A.
    et al.
    Bogolyubov Inst Theoret Phys, Ukraine.
    Sagun, V. V.
    Bogolyubov Inst Theoret Phys, Ukraine; Univ Lisbon, Portugal.
    Ivanytskyi, A. I.
    Bogolyubov Inst Theoret Phys, Ukraine.
    Yakimenko, Iryna P.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Nikonov, E. G.
    JINR, Russia.
    Taranenko, A. V.
    Natl Res Nucl Univ MEPhI, Russia.
    Zinovjev, G. M.
    Bogolyubov Inst Theoret Phys, Ukraine.
    Going beyond the second virial coefficient in the hadron resonance gas model2018Ingår i: Nuclear Physics A, ISSN 0375-9474, E-ISSN 1873-1554, Vol. 970, s. 133-155Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We develop a novel formulation of the hadron resonance gas model which, besides a hard-core repulsion, explicitly accounts for the surface tension induced by the interaction between the particles. Such an equation of state allows us to go beyond the Van der Waals approximation for any number of different hard-core radii. A comparison with the Carnahan Starling equation of state shows that the new model is valid for packing fractions 0.2-0.22, while the usual Van der Waals model is inapplicable at packing fractions above 0.1-0.11. Moreover, it is shown that the equation of state with induced surface tension is softer than the one of hard spheres and remains causal at higher particle densities. The great advantage of our model is that there are only two equations to be solved and neither their number nor their form depend on the values of the hard-core radii used for different hadronic resonances. Such an advantage leads to a significant mathematical simplification compared to other versions of truly multi-component hadron resonance gas models. Using this equation of state we obtain a high-quality fit of the ALICE hadron multiplicities measured at the center-of-mass energy 2.76 TeV per nucleon and we find that the dependence of chi(2)/ndf on the temperature has a single global minimum in the traditional hadron resonance gas model with the multi-component hard-core repulsion. Also we find two local minima of chi(2)/ndf in the model in which the proper volume of each hadron is proportional to its mass. However, it is shown that in the latter model a second local minimum located at higher temperatures always appears far above the limit of its applicability. (C) 2017 Elsevier B.V. All rights reserved.

  • 217.
    Burakovsky, L.
    et al.
    Los Alamos National Lab, NM 87545 USA.
    Burakovsky, N.
    Los Alamos National Lab, NM 87545 USA.
    Cawkwell, M. J.
    Los Alamos National Lab, NM 87545 USA.
    Preston, D. L.
    Los Alamos National Lab, NM 87545 USA.
    Errandonea, D.
    University of Valencia, Spain.
    Simak, Sergey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Ab initio phase diagram of iridium2016Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, nr 9, s. 094112-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The phase diagram of iridium is investigated using the Z methodology. The Z methodology is a technique for phase diagram studies that combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. In the direct Z method, the solid phases along the melting curve are determined by comparing the solid-liquid equilibrium boundaries of candidate crystal structures. The inverse Z method involves quenching the liquid into the most stable solid phase at various temperatures and pressures to locate a solid-solid boundary. Although excellent agreement with the available experimental data (to less than or similar to 65 GPa) is found for the equation of state (EOS) of Ir, it is the third-order Birch-Murnaghan EOS with B-0 = 5 rather than the more widely accepted B-0 = 4 that describes our ab initio data to higher pressure (P). Our results suggest the existence of a random-stacking hexagonal close-packed structure of iridium at high P. We offer an explanation for the 14-layer hexagonal structure observed in experiments by Cerenius and Dubrovinsky.

  • 218.
    Burakovsky, L.
    et al.
    Los Alamos National Lab, NM 87545 USA.
    Cawkwell, M. J.
    Los Alamos National Lab, NM 87545 USA.
    Preston, D. L.
    Los Alamos National Lab, NM 87545 USA.
    Errandonea, D.
    University of Valencia, Spain.
    Simak, Sergey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Recent ab initio phase diagram studies: Iridium2017Ingår i: JOINT AIRAPT-25TH and EHPRG-53RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, 2015, IOP PUBLISHING LTD , 2017, Vol. 950, artikel-id UNSP 042021Konferensbidrag (Refereegranskat)
    Abstract [en]

    The phase diagram of iridium is investigated using the Z methodology in conjunction with the VASP ab initio molecular dynamics package. The Z methodology is a novel technique for phase diagram studies which combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. We compare our results to the available experimental data on iridium. We offer explanation for the 14-layer hexagonal structure observed in experiments by Cerenius and Dubrovinsky.

  • 219.
    Burakovsky, L.
    et al.
    Los Alamos National Laboratory.
    Chen, S. P.
    Los Alamos National Laboratory.
    Preston, D. L.
    Los Alamos National Laboratory.
    Belonoshko, A. B.
    Royal Institute of Technology.
    Rosengren, A.
    Royal Institute of Technology.
    Mikhaylushkin, Arkady
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Simak, Sergey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Moriarty, J. A.
    Lawrence Livermore National Laboratory.
    High-Pressure-High-Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy2010Ingår i: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 104, nr 25, s. 255702-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Phase diagrams of refractory metals remain essentially unknown. Moreover, there is an ongoing controversy over the high-pressure melting temperatures of these metals: results of diamond anvil cell (DAC) and shock wave experiments differ by at least a factor of 2. From an extensive ab initio study on tantalum we discovered that the body-centered cubic phase, its physical phase at ambient conditions, transforms to another solid phase, possibly hexagonal omega phase, at high temperature. Hence the sample motion observed in DAC experiments is very likely not due to melting but internal stresses accompanying a solid-solid transformation, and thermal stresses associated with laser heating.

  • 220.
    Burakovsky, Leonid
    et al.
    Los Alamos Natl Lab, NM 87545 USA.
    Burakovsky, Naftali
    Los Alamos Natl Lab, NM 87545 USA.
    Preston, Dean
    Los Alamos Natl Lab, NM 87545 USA.
    Simak, Sergei I
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Systematics of the Third Row Transition Metal Melting: The HCP Metals Rhenium and Osmium2018Ingår i: Crystals, ISSN 2073-4352, Vol. 8, nr 6, artikel-id 243Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The melting curves of rhenium and osmium to megabar pressures are obtained from an extensive suite of ab initio quantum molecular dynamics (QMD) simulations using the Z method. In addition, for Re, we combine QMD simulations with total free energy calculations to obtain its phase diagram. Our results indicate that Re, which generally assumes a hexagonal close-packed (hcp) structure, melts from a face-centered cubic (fcc) structure in the pressure range 20-240 GPa. We conclude that the recent DAC data on Re to 50 GPa in fact encompass both the true melting curve and the low-slope hcp-fcc phase boundary above a triple point at (20 GPa, 4240 K). A linear fit to the Re diamond anvil cell (DAC) data then results in a slope that is 2.3 times smaller than that of the actual melting curve. The phase diagram of Re is topologically equivalent to that of Pt calculated by us earlier on. Regularities in the melting curves of Re, Os, and five other 3rd-row transition metals (Ta, W, Ir, Pt, Au) form the 3rd-row transition metal melting systematics. We demonstrate how this systematics can be used to estimate the currently unknown melting curve of the eighth 3rd-row transition metal Hf.

  • 221. Burkert, T
    et al.
    Eriksson, O
    James, P
    Simak, Sergey
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Johansson, B
    Nordstrom, L
    Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni2004Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, nr 10Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The magnetic anisotropy energy (MAE) of Fe, Co, and Ni is presented for tetragonal and trigonal structures along two paths of structural distortion connecting the bcc and the fcc structure. The MAE was calculated from first principles with the full-potential linear muffin-tin orbital method and the force theorem. As is expected from symmetry considerations, the MAE increases by orders of magnitude when the cubic symmetry is broken. For tetragonal structures of Co and Ni a regular behavior of the MAE is observed, i.e., only the symmetry dictated nodes at the cubic structures appear along this path of distortion. In the case of tetragonal Fe, additional reorientations of the easy axis occur that are attributed to a topological change of the Fermi surface upon distortion. For the trigonal structures of all three elements the strain dependence of the MAE is more complicated, with additional reorientations of the easy axis and an unexpectedly large MAE for certain distortions of Ni, and a strongly nonlinear behavior for trigonal structures of Co close to fcc. Furthermore, the linear magnetoelastic coupling coefficients are calculated from the MAE at small distortions from the cubic equilibrium structure of the three elements. Two different Brillouin-zone integration techniques were used to calculate the MAE. Since the Gaussian broadening method smears out details of the Fermi surface, it results in a different MAE as compared to the tetrahedron method in some cases.

  • 222.
    Burkert, T.
    et al.
    Department of Physics, Uppsala Universitet, Box 530, 751 21 Uppsala, Sweden.
    Eriksson, O.
    Department of Physics, Uppsala Universitet, Box 530, 751 21 Uppsala, Sweden, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United States.
    Simak, Sergey
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Ruban, A.V.
    Department of Material Science and Engineering, Royal Institute of Technology (KTH), 100 44 Stockholm, Sweden.
    Sanyal, B.
    Department of Physics, Uppsala Universitet, Box 530, 751 21 Uppsala, Sweden.
    Nordstrom, L.
    Nordström, L., Department of Physics, Uppsala Universitet, Box 530, 751 21 Uppsala, Sweden.
    Wills, J.M.
    Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, United States.
    Magnetic anisotropy of L 10 FePt and Fe1-x Mnx Pt2005Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 71, nr 13Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The uniaxial magnetic anisotropy energy (MAE) of L 10 FePt and Fe1-x Mnx Pt, x=0-0.25, was studied from first principles using two fully relativistic computational methods, the full-potential linear muffin-tin orbitals method and the exact muffin-tin orbitals method. It was found that the large MAE of 2.8 meV/f.u. is caused by a delicate interaction between the Fe and Pt atoms, where the large spin-orbit coupling of the Pt site and the hybridization between Fe 3d and Pt 5d states is crucial. The effect of random order on the MAE was modeled by mutual alloying of the sublattices within the coherent potential approximation (CPA), and a strong dependence of the MAE on the degree of chemical long-range order was found. The alloying of FePt with Mn was investigated with the virtual crystal approximation and the CPA as well as supercell calculations. The MAE increases up to 33% within the concentration range studied here, an effect that is attributed to band filling. Furthermore, the dependence of the MAE on the structural properties was studied. © 2005 The American Physical Society.

  • 223. Bychkov, A.M.
    et al.
    Yakimenko, I.I.
    Berggren, Karl-Fredrik
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Spin-dependent electron behaviour in quantum point contacts2000Ingår i: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 11, nr 4, s. 318-322Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The effect of spontaneous spin polarization in quantum point contacts (QPCs) is investigated by self-consistent modelling within the Kohn-Sham local spin-density formalism. The existence of the spin-polarized state of the QPC channel in the low-density regime is shown to change the value and the shape of the effective potential barrier for up- and down-spin electrons. We suggest that this effect can be relevant to the explanation of the anomalous 0.7-structure in the QPC conductance and may assist spin injection in potential spintronic devices.

  • 224.
    Bykov, M.
    et al.
    Univ Bayreuth, Germany.
    Bykova, E.
    Univ Bayreuth, Germany; DESY, Germany.
    Aprilis, G.
    Univ Bayreuth, Germany.
    Glazyrin, K.
    DESY, Germany.
    Koemets, E.
    Univ Bayreuth, Germany.
    Chuvashova, I
    Univ Bayreuth, Germany; Univ Bayreuth, Germany.
    Kupenko, I
    Univ Munster, Germany.
    McCammon, C.
    Univ Bayreuth, Germany.
    Mezouar, M.
    European Synchrotron Radiat Facil, France.
    Prakapenka, V
    Univ Chicago, IL 60437 USA.
    Liermann, H-P
    DESY, Germany.
    Tasnadi, Ferenc
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Univ Sci and Technol MISIS, Russia.
    Ponomareva, A. V
    Natl Univ Sci and Technol MISIS, Russia.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Dubrovinskaia, N.
    Univ Bayreuth, Germany.
    Dubrovinsky, L.
    Univ Bayreuth, Germany.
    Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains2018Ingår i: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 9, artikel-id 2756Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Poly-nitrogen compounds have been considered as potential high energy density materials for a long time due to the large number of energetic N-N or N=N bonds. In most cases high nitrogen content and stability at ambient conditions are mutually exclusive, thereby making the synthesis of such materials challenging. One way to stabilize such compounds is the application of high pressure. Here, through a direct reaction between Fe and N-2 in a laser-heated diamond anvil cell, we synthesize three ironnitrogen compounds Fe3N2, FeN2 and FeN4. Their crystal structures are revealed by single-crystal synchrotron X-ray diffraction. Fe3N2, synthesized at 50 GPa, is isostructural to chromium carbide Cr3C2. FeN2 has a marcasite structure type and features covalently bonded dinitrogen units in its crystal structure. FeN4, synthesized at 106 GPa, features polymeric nitrogen chains of [N-4(2-)](n) units. Based on results of structural studies and theoretical analysis, [N-4(2-)](n) units in this compound reveal catena-poly[tetraz-1-ene-1,4-diyl] anions.

  • 225.
    Bykov, Maxim
    et al.
    Univ Bayreuth, Germany.
    Chariton, Stella
    Univ Bayreuth, Germany.
    Fei, Hongzhan
    Univ Bayreuth, Germany.
    Fedotenko, Timofey
    Univ Bayreuth, Germany.
    Aprilis, Georgios
    Univ Bayreuth, Germany.
    Ponomareva, Alena V
    Natl Univ Sci and Technol MISIS, Russia.
    Tasnadi, Ferenc
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Merle, Benoit
    Friedrich Alexander Univ Erlangen Nurnberg FAU, Germany.
    Feldners, Patrick
    Friedrich Alexander Univ Erlangen Nurnberg FAU, Germany.
    Vogel, Sebastian
    Univ Munich LMU, Germany.
    Schnick, Wolfgang
    Univ Munich LMU, Germany.
    Prakapenka, Vitali B.
    Univ Chicago, IL 60637 USA.
    Greenberg, Eran
    Univ Chicago, IL 60637 USA.
    Hanfland, Michael
    European Synchrotron Radiat Facil, France.
    Pakhomova, Anna
    DESY, Germany.
    Liermann, Hanns-Peter
    DESY, Germany.
    Katsura, Tomoo
    Univ Bayreuth, Germany.
    Dubrovinskaia, Natalia
    Univ Bayreuth, Germany.
    Dubrovinsky, Leonid
    Univ Bayreuth, Germany.
    High-pressure synthesis of ultraincompressible hard rhenium nitride pernitride Re-2(N-2)(N)(2) stable at ambient conditions2019Ingår i: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, artikel-id 2994Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    High-pressure synthesis in diamond anvil cells can yield unique compounds with advanced properties, but often they are either unrecoverable at ambient conditions or produced in quantity insufficient for properties characterization. Here we report the synthesis of metallic, ultraincompressible (K-0 = 428(10) GPa), and very hard (nanoindentation hardness 36.7(8) GPa) rhenium nitride pernitride Re-2(N-2)(N)(2). Unlike known transition metals pernitrides Re-2(N-2)(N)(2) contains both pernitride N-2(4-) and discrete N3- anions, which explains its exceptional properties. Re-2(N-2)(N)(2) can be obtained via a reaction between rhenium and nitrogen in a diamond anvil cell at pressures from 40 to 90 GPa and is recoverable at ambient conditions. We develop a route to scale up its synthesis through a reaction between rhenium and ammonium azide, NH4N3, in a large-volume press at 33 GPa. Although metallic bonding is typically seen incompatible with intrinsic hardness, Re-2(N-2)(N)(2) turned to be at a threshold for superhard materials.

  • 226.
    Bykova, E.
    et al.
    DESY, Germany; Univ Bayreuth, Germany.
    Bykov, M.
    Univ Bayreuth, Germany; Natl Univ Sci and Technol MISIS, Russia.
    Cernok, A.
    Univ Bayreuth, Germany; Open Univ, England.
    Tidholm, Johan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Simak, Sergey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Hellman, Olle
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. CALTECH, CA 91125 USA.
    Belov, M. P.
    Natl Univ Sci and Technol MISIS, Russia.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Liermann, H. -P.
    DESY, Germany.
    Hanfland, M.
    European Synchrotron Radiat Facil, France.
    Prakapenka, V. B.
    Univ Chicago, IL 60637 USA.
    Prescher, C.
    Univ Chicago, IL 60637 USA; Univ Cologne, Germany.
    Dubrovinskaia, N.
    Univ Bayreuth, Germany.
    Dubrovinsky, L.
    Univ Bayreuth, Germany.
    Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts2018Ingår i: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 9, artikel-id 4789Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Modelling of processes involving deep Earth liquids requires information on their structures and compression mechanisms. However, knowledge of the local structures of silicates and silica (SiO2) melts at deep mantle conditions and of their densification mechanisms is still limited. Here we report the synthesis and characterization of metastable high-pressure silica phases, coesite-IV and coesite-V, using in situ single-crystal X-ray diffraction and ab initio simulations. Their crystal structures are drastically different from any previously considered models, but explain well features of pair-distribution functions of highly densified silica glass and molten basalt at high pressure. Built of four, five-, and six-coordinated silicon, coesite-IV and coesite-V contain SiO6 octahedra, which, at odds with 3rd Paulings rule, are connected through common faces. Our results suggest that possible silicate liquids in Earths lower mantle may have complex structures making them more compressible than previously supposed.

  • 227.
    Bykov, Maxim
    et al.
    Univ Bayreuth, Germany.
    Bykova, Elena
    Deutsch Elektronen Synchrotron DESY, Germany.
    Koemets, Egor
    Univ Bayreuth, Germany.
    Fedotenko, Timofey
    Univ Bayreuth, Germany.
    Aprilis, Georgios
    Univ Bayreuth, Germany.
    Glazyrin, Konstantin
    Deutsch Elektronen Synchrotron DESY, Germany.
    Liermann, Hanns-Peter
    Deutsch Elektronen Synchrotron DESY, Germany.
    Ponomareva, Alena V.
    Natl Univ Sci and Technol MISIS, Russia.
    Tidholm, Johan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Tasnadi, Ferenc
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Abrikosov, Igor A.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Dubrovinskaia, Natalia
    Univ Bayreuth, Germany.
    Dubrovinsky, Leonid
    Univ Bayreuth, Germany.
    High-Pressure Synthesis of a Nitrogen-Rich Inclusion Compound ReN8·xN2 with Conjugated Polymeric Nitrogen Chains2018Ingår i: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 57, nr 29, s. 9048-9053Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A nitrogen-rich compound, ReN(8)xN(2), was synthesized by a direct reaction between rhenium and nitrogen at high pressure and high temperature in a laser-heated diamond anvil cell. Single-crystal X-ray diffraction revealed that the crystal structure, which is based on the ReN8 framework, has rectangular-shaped channels that accommodate nitrogen molecules. Thus, despite a very high synthesis pressure, exceeding 100GPa, ReN(8)xN(2) is an inclusion compound. The amount of trapped nitrogen (x) depends on the synthesis conditions. The polydiazenediyl chains [-N=N-] that constitute the framework have not been previously observed in any compound. Abinitio calculations on ReN(8)xN(2) provide strong support for the experimental results and conclusions.

  • 228.
    Caffrey, Nuala M.
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Armiento, Rickard
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Yakimova, Rositsa
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. NUST MISIS, Russia; Tomsk State University, Russia.
    Changes in work function due to NO2 adsorption on monolayer and bilayer epitaxial graphene on SiC(0001)2016Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 94, nr 20, artikel-id 205411Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The electronic properties of monolayer graphene grown epitaxially on SiC(0001) are known to be highly sensitive to the presence of NO2 molecules. The presence of small areas of bilayer graphene, on the other hand, considerably reduces the overall sensitivity of the surface. We investigate how NO2 molecules interact with monolayer and bilayer graphene, both free-standing and on a SiC(0001) substrate. We show that it is necessary to explicitly include the effect of the substrate in order to reproduce the experimental results. When monolayer graphene is present on SiC, there is a large charge transfer from the interface between the buffer layer and the SiC substrate to the molecule. As a result, the surface work function increases by 0.9 eV after molecular adsorption. A graphene bilayer is more effective at screening this interfacial charge, and so the charge transfer and change in work function after NO2 adsorption is much smaller.

  • 229.
    Cai, Liangliang
    et al.
    Tongji Univ, Peoples R China.
    Yu, Xin
    Tongji Univ, Peoples R China.
    Liu, Mengxi
    Natl Ctr Nanosci and Technol, Peoples R China.
    Sun, Qiang
    Tongji Univ, Peoples R China.
    Bao, Meiling
    Tongji Univ, Peoples R China.
    Zha, Zeqi
    Natl Ctr Nanosci and Technol, Peoples R China; Univ Chinese Acad Sci, Peoples R China.
    Pan, Jinliang
    Natl Ctr Nanosci and Technol, Peoples R China; Univ Chinese Acad Sci, Peoples R China.
    Ma, Honghong
    Tongji Univ, Peoples R China.
    Ju, Huanxin
    Univ Sci and Technol China, Peoples R China.
    Hu, Shanwei
    Univ Sci and Technol China, Peoples R China.
    Xu, Liang
    Tongji Univ, Peoples R China.
    Zou, Jiacheng
    Tongji Univ, Peoples R China.
    Yuan, Chunxue
    Tongji Univ, Peoples R China.
    Jacob, Timo
    Ulm Univ, Germany.
    Björk, Jonas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Zhu, Junfa
    Univ Sci and Technol China, Peoples R China.
    Qu, Xiaohui
    Natl Ctr Nanosci and Technol, Peoples R China; Univ Chinese Acad Sci, Peoples R China.
    Xu, Wei
    Tongji Univ, Peoples R China.
    Direct Formation of C-C Double-Bonded Structural Motifs by On-Surface Dehalogenative Homocoupling of gem-Dibromomethyl Molecules2018Ingår i: ACS Nano, ISSN 1936-0851, E-ISSN 1936-086X, Vol. 12, nr 8, s. 7959-7966Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Conductive polymers are of great importance in a variety of chemistry-related disciplines and applications. The recently developed bottom-up on-surface synthesis strategy provides us with opportunities for the fabrication of various nanostructures in a flexible and facile manner, which could be investigated by high-resolution microscopic techniques in real space. Herein, we designed and synthesized molecular precursors functionalized with benzal gem-dibromomethyl groups. A combination of scanning tunneling microscopy, noncontact atomic force microscopy, high-resolution synchrotron radiation photoemission spectroscopy, and density functional theory calculations demonstrated that it is feasible to achieve the direct formation of C-C double-bonded structural motifs via on-surface dehalogenative homocoupling reactions on the Au(111) surface. Correspondingly, we convert the sp(3)-hybridized state to an sp(2)-hybridized state of carbon atoms, i.e., from an alkyl group to an alkenyl one. Moreover, by such a bottom-up strategy, we have successfully fabricated poly(phenylenevinylene) chains on the surface, which is anticipated to inspire further studies toward understanding the nature of conductive polymers at the atomic scale.

  • 230.
    Cao, C.
    et al.
    Physics Department, Illinois Institute of Technology, Chicago, Illinois, USA, Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA .
    Tao, R.
    Physics Department, University of Illinois at Chicago, Chicago, Illinois, USA.
    Ford, D.C.
    Materials Science Division, Argonne National Laboratory, Argonne, Illinois USA.
    Klie, R.
    Physics Department, University of Illinois at Chicago, Chicago, Illinois, USA.
    Proslier, T.
    Materials Science Division, Argonne National Laboratory, Argonne, Illinois, USA.
    Cooley, L.
    Superconducting Materials Department, Technical Division, !Fermi National Accelerator Laboratory, Batavia, Illinois, USA.
    Dzyuba, A.
    Superconducting Materials Department, Technical Division, !Fermi National Accelerator Laboratory, Batavia, Illinois, USA.
    Zapol, P.
    Materials Science Division, Argonne National Laboratory, Argonne, Illinois, USA.
    Warren, M.
    Physics Department, Illinois Institute of Technology, Chicago, Illinois, USA.
    Lind, Hans
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Zasadzinski, J. F.
    Physics Department, Illinois Institute of Technology, Chicago, Illinois, USA.
    Giant two-phonon Raman scattering from nanoscale NbC precipitates in Nb2015Ingår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 91, nr 9, artikel-id 094302Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    High purity niobium (Nb), subjected to the processing methods used in the fabrication of superconducting RF cavities, displays micron-sized surface patches containing excess carbon. High-resolution transmission electron microscopy and electron energy-loss spectroscopy measurements are presented which reveal the presence of nanoscale NbC coherent precipitates in such regions. Raman backscatter spectroscopy on similar surface regions exhibit spectra consistent with the literature results on bulk NbC but with significantly enhanced two-phonon scattering. The unprecedented strength and sharpness of the two-phonon signal has prompted a theoretical analysis, using density functional theory (DFT), of phonon modes in NbC for two different interface models of the coherent precipitate. One model leads to overall compressive strain and a comparison to ab-initio calculations of phonon dispersion curves under uniform compression of the NbC shows that the measured two-phonon peaks are linked directly to phonon anomalies arising from strong electron-phonon interaction. Another model of the extended interface between Nb and NbC, studied by DFT, gives insight into the frequency shifts of the acoustic and optical mode density of states measured by first order Raman. The exact origin of the stronger two-phonon response is not known at present but it suggests the possibility of enhanced electron-phonon coupling in transition metal carbides under strain found either in the bulk NbC inclusions or at their interfaces with Nb metal. Preliminary tunneling studies using a point contact method show some energy gaps larger than expected for bulk NbC.

  • 231.
    Carina, Marcus
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Balancing Antenna Performance vs. Radar Cross Section for a Passive Radar-Detecting Sensor on an Aircraft2019Konferensbidrag (Refereegranskat)
  • 232.
    Carlberg, M H
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan.
    Chirita, Valeriu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Atomistic study of defect generation mechanisms in Mo/W superlattices1996Ingår i: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, ISSN 0168-583X, E-ISSN 1872-9584, Vol. 112, nr 1-4, s. 109-111Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    In this work we report the investigation of defect generation in Mo/W superlattices (SL). The study has been carried out using molecular dynamics (MD) and the embedded atom (EAM) potential. Mechanisms for the generation of observed defect patterns are proposed.

  • 233.
    Carlberg, M H
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan.
    Chirita, Valeriu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Defects and energy accommodation in epitaxial sputter deposited Mo/W superlattices studied by molecular dynamics1998Ingår i: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 317, nr 1-2, s. 10-13Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We report here the results of a Molecular Dynamics-Embedded Atom Method-investigation of the pathways generating point defects in Mo/W superlattices during bombardment with energetic (50 to 200 eV) Ar and Kr neutrals. Energy accommodation coefficients are computed for the different structures and are found to be roughly independent of the incident energy, and substantially higher for structures with Mo on top. Several different types of defects are shown, and two general processes generating those are discussed. Trapping of the incoming noble gas was observed for the case of Kr impinging on structures with Mo as the top monolayer; this is interpreted as an effect of the small mass difference between the Mo and the Kr atoms. An increase in atomic mass of the gas translates into a more disparate behaviour of the studied structures. The energy exchange with the surface layer dictates the behaviour of the superlattice; this is accentuated when bombarding with the heavier gas, Kr. (C) 1998 Elsevier Science S.A.

  • 234.
    Carlberg, M H
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Chirita, Valeriu
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Molecular-dynamics studies of defect generation in epitaxial Mo/W superlattices1996Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 54, nr 3, s. 2217-2224Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    An investigation of defect generation at the interface during growth of epitaxial (100) oriented Mo/W superlattices by ion-assisted deposition has been carried out using molecular-dynamics simulations. The influence of the impact parameter within the irreducible bcc unit cell [001] surface and the incident ion energy on the energy accommodation, the dynamics of energy transfer, and energy dissipation are discussed. A detailed model of the generation of point defects is presented and the influence of materials upon the type and the number of defects as well as the energy accommodation of the superlattice is revealed. It is shown that the behavior of the superlattice as a whole is largely dominated by the material in the surface monolayer.

  • 235.
    Carlberg, M H
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Hultman, Lars
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik.
    Dynamics of self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation2000Ingår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 12, nr 1, s. 79-86Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    This study concerns a molecular dynamics (MD) simulation, using the embedded-atom method (EAM), of the self-diffusion of an interstitial in the bcc metal tungsten (W) at 2000 K. It is found that the interstitial moves only along (111) diagonals and that the switches to other nonparallel directions take place through a two-dimensional process. The (011) dumb-bell is central to this process. Movement along the (111) diagonals takes place through (111) crowdions occupying 2-6 lattice sites. The probabilities of a direction switch and a move are 0.249 and 0.751, respectively. Translating the complicated movement mechanism into the simple picture of interstitial hopping between lattice points, the diffusion velocity is calculated to be 520 m s(-1), and the activation energy for the interstitial self-diffusion is calculated to be 0.54 eV/interstitial.

  • 236.
    Carlberg, M H
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Hultman, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation1999Ingår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 11, nr 34, s. 6509-6514Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    This paper reports a simulation study of the detailed structure of an interstitial in a body-centred-cubic (bcc) metal, tungsten (W), using molecular dynamics and the embedded-atom method. Several distinct configurations can be discerned, including the well-known split-interstitial [011] dumb-bell. The [111] crowdion is also observed, as is a set of similar, one-dimensional, defect configurations. These are grouped into a proposed classification scheme, in which the traditional crowdion is revealed as part of a whole family. The defect energies of the various configurations are computed, and comparisons are made with bce iron (Fe) results. The [011] dumb-bell is the energetically most favourable configuration in W. It is found to have a radius of approximately one W lattice constant, 3.16 Angstrom.

  • 237.
    Carlile, C.J.
    et al.
    Lund University.
    Berggren, Karl-Fredrik
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Carlsson, P.
    Gothenburg University.
    Johansson, C.
    Lund University.
    The European Spallation Source in Lund - A Progress Report from the ESS-Scandinavia Consortium2007Ingår i: Meeting of the International Collaboration on Advanced Neutron Sources,2007, 2007Konferensbidrag (Övrigt vetenskapligt)
    Abstract [en]

      

  • 238.
    Castelletto, S.
    et al.
    RMIT University, Australia .
    Johnson, B. C.
    University of Melbourne, Australia Japan Atom Energy Agency, Japan .
    Ivády, Viktor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Stavrias, N.
    University of Melbourne, Australia .
    Umeda, T.
    University of Tsukuba, Japan .
    Gali, A.
    Hungarian Academic Science, Hungary Budapest University of Technology and Econ, Hungary .
    Ohshima, T.
    Japan Atom Energy Agency, Japan .
    A silicon carbide room-temperature single-photon source2014Ingår i: Nature Materials, ISSN 1476-1122, E-ISSN 1476-4660, Vol. 13, nr 2, s. 151-156Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Over the past few years, single-photon generation has been realized in numerous systems: single molecules(1), quantum dots(2-4), diamond colour centres5 and others(6). The generation and detection of single photons play a central role in the experimental foundation of quantum mechanics(7) and measurement theory(8). An efficient and high-quality single-photon source is needed to implement quantum key distribution, quantum repeaters and photonic quantum information processing(9). Here we report the identification and formation of ultrabright, room-temperature, photostable single-photon sources in a device-friendly material, silicon carbide (SiC). The source is composed of an intrinsic defect, known as the carbon antisite-vacancy pair, created by carefully optimized electron irradiation and annealing of ultrapure SiC. An extreme brightness (2 x 10(6) counts s(-1)) resulting from polarization rules and a high quantum efficiency is obtained in the bulk without resorting to the use of a cavity or plasmonic structure. This may benefit future integrated quantum photonic devices(9).

  • 239.
    Chirita, Valeriu
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Greene, Joseph E
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Sundgren, J E
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Reptation: a mechanism for cluster migration on (111) face-centered-cubic metal surfaces1999Ingår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 436, nr 1-3, s. L641-L647Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Embedded-atom molecular-dynamics simulations were used to follow the diffusion dynamics of compact platinum clusters with up to 19 atoms on Pt(lll). The results reveal a cluster diffusion mechanism on (111) face-centered-cubic (fcc) surfaces involving successive shear translations of adjacent subcluster regions giving rise to reptation, a snake-like gliding motion. We show that for compact clusters with <7 atoms, this mechanism competes energetically with that of island diffusion through concerted motion. However, for cluster sizes of between 8 and similar or equal to 20 atoms, reptation becomes energetically favorable, especially for elongated clusters. Reptation is also shown to be an important migration mechanism for fractal (randomly ramified) and dendritic (symmetrically branched) islands. (C) 1999 Elsevier Science B.V. All rights reserved.

  • 240.
    Christle, David J.
    et al.
    University of Chicago, IL 60637 USA.
    Klimov, Paul V.
    University of Chicago, IL 60637 USA.
    de las Casas, Charles F.
    University of Chicago, IL 60637 USA.
    Szasz, Krisztian
    Hungarian Academic Science, Hungary.
    Ivády, Viktor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Hungarian Academic Science, Hungary.
    Jokubavicius, Valdas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Ul-Hassan, Jawad
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Syväjärvi, Mikael
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Koehl, William F.
    University of Chicago, IL 60637 USA.
    Ohshima, Takeshi
    National Institute Quantum and Radiol Science and Technology, Japan.
    Nguyen, Son Tien
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Janzén, Erik
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Gali, Adam
    Hungarian Academic Science, Hungary; Budapest University of Technology and Econ, Hungary.
    Awschalom, David D.
    University of Chicago, IL 60637 USA.
    Isolated Spin Qubits in SiC with a High-Fidelity Infrared Spin-to-Photon Interface2017Ingår i: Physical Review X, ISSN 2160-3308, E-ISSN 2160-3308, Vol. 7, nr 2, artikel-id 21046Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The divacancies in SiC are a family of paramagnetic defects that show promise for quantum communication technologies due to their long-lived electron spin coherence and their optical addressability at near-telecom wavelengths. Nonetheless, a high-fidelity spin-photon interface, which is a crucial prerequisite for such technologies, has not yet been demonstrated. Here, we demonstrate that such an interface exists in isolated divacancies in epitaxial films of 3C-SiC and 4H-SiC. Our data show that divacancies in 4H-SiC have minimal undesirable spin mixing, and that the optical linewidths in our current sample are already similar to those of recent remote entanglement demonstrations in other systems. Moreover, we find that 3C-SiC divacancies have a millisecond Hahn-echo spin coherence time, which is among the longest measured in a naturally isotopic solid. The presence of defects with these properties in a commercial semiconductor that can be heteroepitaxially grown as a thin film on Si shows promise for future quantum networks based on SiC defects.

  • 241.
    Cirera, B.
    et al.
    IMDEA Nanosci, Spain.
    Björk, Jonas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Otero, R.
    IMDEA Nanosci, Spain; University of Autonoma Madrid, Spain.
    Gallego, J. M.
    CSIC, Spain.
    Miranda, R.
    IMDEA Nanosci, Spain; University of Autonoma Madrid, Spain.
    Ecija, D.
    IMDEA Nanosci, Spain.
    Efficient Lanthanide Catalyzed Debromination and Oligomeric Length-Controlled Ullmann Coupling of Aryl Halides2017Ingår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, nr 14, s. 8033-8041Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Lanthanide elements play a vital role in a broad range of high-tech applications, and there is an increasing interest in their catalytic activity, particularly in organo-metallics. However, their catalytic role on surfaces remains unexplored. Here, we present a scanning tunneling microscopy and density functional theory study of the debromination, contacting, and coupling of dibromine terphenyl species with Dy (f-block element) and Ag (d-block element) adatoms, respectively. We show that Dy debrominates the targeted species more efficiently than Ag adatoms at room temperature, promoting the formation of unprecedented C-Dy-C organo-metallic supramolecules versus C-Ag-C parallel chains for the Ag case. DFT calculations corroborate our results showing an almost spontaneous debromination process with Dy compared to Ag. Upon annealing, for samples containing Dy, the formation of C-Ag-C organometallic bonds and concomitant C-C coupling is inhibited, giving rise to a self-assembly of debrominated monomers, showing only a minority number of covalent dimes species. For samples without Dy covalent chains of irregular length are promoted. Our studies open new avenues for using lanthanide elements as efficient dehalogenation catalysts. Furthermore, we illustrate their potential as inhibitors of uncontrolled C-C coupling reactions, of great relevance for fine-tuning the length of polymeric compounds.

  • 242.
    Cirera, Borja
    et al.
    IMDEA Nanosci, Spain.
    Trukhina, Olga
    University of Autonoma Madrid, Spain.
    Björk, Jonas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Bottari, Giovanni
    IMDEA Nanosci, Spain; University of Autonoma Madrid, Spain; University of Autonoma Madrid, Spain.
    Rodriguez-Fernandez, Jonathan
    University of Autonoma Madrid, Spain.
    Martin-Jimenez, Alberto
    IMDEA Nanosci, Spain.
    Islyaikin, Mikhail K.
    Ivanovo State University of Chemistry and Technology, Russia.
    Otero, Roberto
    IMDEA Nanosci, Spain; University of Autonoma Madrid, Spain.
    Gallego, Jose M.
    CSIC, Spain.
    Miranda, Rodolfo
    IMDEA Nanosci, Spain; University of Autonoma Madrid, Spain.
    Torres, Tomas
    IMDEA Nanosci, Spain; University of Autonoma Madrid, Spain; University of Autonoma Madrid, Spain.
    Ecija, David
    IMDEA Nanosci, Spain.
    Long-Range Orientational Self-Assembly, Spatially Controlled Deprotonation, and Off-Centered Metalation of an Expanded Porphyrin2017Ingår i: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 139, nr 40, s. 14129-14136Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Expanded porphyrins are large-cavity macro cycles with enormous potential in coordination chemistry, anion sensing, photodynamic therapy, and optoelectronics. In the last two decades, the surface science community has assessed the physicochemical properties of tetrapyrrolic-like macrocydes. However, to date, the sublimation, self-assembly and atomistic insights of expanded porphyrins on surfaces have remained elusive. Here, we show the self-assembly on Au(111) of an expanded aza-porphyrin, namely, an "expanded hemi-spatially-controlled porphyrazine", through a unique growth mechanism based on deprotonation long-range orientational self-assembly. Furthermore, a spatially controlled "writing" protocol on such self-assembled architecture is presented based on the STM tip-induced deprotonation of the inner protons of individual macrocydes. Finally, the capability of these surface-confined macrocydes to host lanthanide elements is assessed, introducing a novel off-centered coordination motif. The presented findings represent a milestone in the fields of porphyrinoid chemistry and surface science, revealing a great potential for novel surface patterning, opening new avenues for molecular level information storage, and boosting the emerging field of surface-confined coordination chemistry involving f-block elements.

  • 243.
    Curtsdotter, Alva
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Biologi. Linköpings universitet, Tekniska högskolan.
    Münger, Peter
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Norberg, Jon
    Department of Systems Ecology, Stockholm University/Stockholm Resilience Centre, Stockholm University, Sweden.
    Åkesson, Anna
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska högskolan.
    Ebenman, Bo
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Biologi. Linköpings universitet, Tekniska högskolan.
    The strength of interspecific competition modulates the eco-evolutionary response to climate change2014Manuskript (preprint) (Övrigt vetenskapligt)
    Abstract [en]

    Climate change is predicted to have major implications for global biodiversity. Dispersal and evolution may become crucial for species survival, as species must either adapt or migrate to track the changing climate. However, migration and evolution do not occur in vacuum – the biotic community in which these processes play out may modulate their effect on biodiversity. Here, we use an eco-evolutionary, spatially explicit, multi-species model that allows us to examine the interactive effects of competition, adaptation and dispersal on species richness in plant communities under global warming. We find that there is a larger decline in global species richness when interspecific competition is strong. Furthermore, there is a three-way interaction between interspecific competition, evolution and dispersal that creates a complex pattern of biodiversity responses, in which both evolution and dispersal can either increase or decrease the magnitude of species loss. This interaction arises for at least two reasons: 1) different levels of dispersal, evolution and competition creates differences in local and global community structure before climate change, and 2) competitive interactions determine whether the benefits of dispersal and/or evolution (climate tracking and adaptation) outweighs the risks (competitive exclusion).

  • 244.
    da Cunha, Wiliam Ferreira
    et al.
    Univ Brasilia, Brazil.
    de Oliveira Neto, Pedro Henrique
    Univ Brasilia, Brazil.
    Ribeiro, Luiz Antonio
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Univ Brasilia, Brazil.
    Magela e Silva, Geraldo
    Univ Brasilia, Brazil.
    Quasiparticle description of transition metal dichalcogenide nanoribbons2019Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, nr 3, artikel-id 035405Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    An effective two-dimensional real-space model is developed to investigate the nature of charge distribution in nanoribbons of transition metal dichalcogenides. Our description is based on a lattice relaxation endowed tight-binding Hamiltonian with spin-orbit and Hubbard interactions, which is parameterized to describe molybdenum disulfide lattices. As our main finding, we observed that electron-phonon coupling induces the creation of quasiparticles such as polarons in the same fashion as observed in conducting polymers and graphene nanoribbons. These similarities suggest that the charge transport in transition metal dichalcogenides can also be mediated by quasiparticles, which is a fundamental aspect concerning the application of these structures in electronics. We determine a range of possible electron-phonon coupling that correctly describes the system and also the critical value where quasiparticle transport is present. Our findings may have profound consequences on the understanding of the transport mechanism of transition metal dichalcogenides nanoribbons.

  • 245.
    da Silva, AF
    et al.
    Inst Nacl Pesquisas Espaciais, Lab Associado Sensores & Mat, LAS, BR-12201970 Sao Jose Dos Campos, Brazil Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden Univ Fed Rio Grande Sul, Inst Fis, BR-91501970 Porto Alegre, RS, Brazil CUNY City Coll, Dept Phys, New York, NY 10031 USA.
    Sernelius, Bo
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    de Souza, JP
    Inst Nacl Pesquisas Espaciais, Lab Associado Sensores & Mat, LAS, BR-12201970 Sao Jose Dos Campos, Brazil Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden Univ Fed Rio Grande Sul, Inst Fis, BR-91501970 Porto Alegre, RS, Brazil CUNY City Coll, Dept Phys, New York, NY 10031 USA.
    Boudinov, H
    Inst Nacl Pesquisas Espaciais, Lab Associado Sensores & Mat, LAS, BR-12201970 Sao Jose Dos Campos, Brazil Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden Univ Fed Rio Grande Sul, Inst Fis, BR-91501970 Porto Alegre, RS, Brazil CUNY City Coll, Dept Phys, New York, NY 10031 USA.
    Zheng, HR
    Sarachik, MP
    Inst Nacl Pesquisas Espaciais, Lab Associado Sensores & Mat, LAS, BR-12201970 Sao Jose Dos Campos, Brazil Linkoping Univ, Dept Phys & Measurement Technol, S-58183 Linkoping, Sweden Univ Fed Rio Grande Sul, Inst Fis, BR-91501970 Porto Alegre, RS, Brazil CUNY City Coll, Dept Phys, New York, NY 10031 USA.
    Impurity resistivity of the double-donor system Si : P,Bi1999Ingår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 60, nr 23, s. 15824-15828Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The electrical resistivity of the shallow double-donor system Si:P,Bi, prepared by ion implantation, was investigated in the temperature range from 1.7 to 300 K. Good agreement was obtained between the measured resistivities and resistivities calculated by a generalized Drude approach for the same temperatures and dopant concentrations. The critical impurity concentration for the metal-nonmetal transition for the double-doped Si:P,Bi system was found to lie between the critical concentrations of the two single-doped systems, Si:P and Si:Bi. [S0163-1829(99)11747-8].

  • 246.
    Daehlen, Morten
    et al.
    Dept of Informatics University of Oslo, Norway.
    Berggren, Karl-Fredrik
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Evaluation of the Nordic Data Grid Facility (NDGF)2007Rapport (Övrigt vetenskapligt)
    Abstract [en]

       

  • 247.
    Dahlqvist, Martin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Abrikosov, Igor A.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Rosén, Johanna
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Phase stability of Ti2AlC upon oxygen incorporation: A first-principles investigation2010Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, nr 2, s. 024111-1-024111-8Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The phase stability of Ti2AlC upon oxygen incorporation has been studied by means of first-principles calculations. Recent experimental observations of this so-called MAX phase (M = early transition metal, A = A-group element, and X = C or N) show that the characteristic nanolaminated structure is retained upon oxygen incorporation, with strong indications of O substituting for C. Therefore, a solid solution of C and O on the carbon sublattice has been simulated by the so-called special quasirandom structure method. Through a developed systematic approach, the enthalpy of formation of Ti2Al(C1−x,Ox) has been compared to all experimentally known competing phases, and has been found favorable for all C to O ratios at the composition of the MAX phase. A negative isostructural formation enthalpy has also been predicted for Ti2Al(C1−x,Ox). Altogether, the results indicate that a large amount of oxygen, at least up to x=0.75, might be present in the Ti2AlC MAX-phase structure without decomposition of the material into its competing phases. Furthermore, an effect of an increased oxygen content is a corresponding increase in the bulk modulus and a change in electronic properties. These results are of importance for further understanding and identification of possible composition range of the MAX-phase oxycarbide, and hence for the prospect of tuning the material properties by a varying incorporation of oxygen.

  • 248.
    Dahlqvist, Martin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Rosén, Johanna
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Magnetic nanoscale laminates with tunable exchange coupling from first principles2011Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, nr 22, artikel-id 220403Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The M(n+1)AX(n) (MAX) phases are nanolaminated compounds with a unique combination of metallic and ceramic properties, not yet including magnetism. We carry out a systematic theoretical study of potential magnetic MAX phases and predict the existence of stable magnetic (Cr(1-x)Mn(x))(2)AlC alloys. We show that in this system ferromagnetically ordered Mn layers are exchange coupled via nearly nonmagnetic Cr layers, forming an inherent structure of atomic-thin magnetic multilayers, and that the degree of disorder between Cr and Mn in the alloy can be used to tune the sign and magnitude of the coupling.

  • 249.
    Dahlqvist, Martin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Rosén, Johanna
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Stability trends of MAX phases from first principles2010Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, nr 22, s. 220102-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We have developed a systematic method to investigate the phase stability of M(n+1)AX(n) phases, here applied for M=Sc, Ti, V, Cr, or Mn, A=Al, and X=C or N. Through a linear optimization procedure including all known competing phases, we identify the set of most competitive phases for n=1-3 in each system. Our calculations completely reproduce experimental occurrences of stable MAX phases. We also identify and suggest an explanation for the trend in stability as the transition metal is changed across the 3d series for both carbon- and nitrogen-based systems. Based on our results, the method can be used to predict stability of potentially existing undiscovered phases.

  • 250.
    Dahlqvist, Martin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Ingason, Arni Sigurdur
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Magnus, F.
    Uppsala University, Sweden.
    Thore, Andreas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Petruhins, Andrejs
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Mockuté, Aurelija
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Arnalds, U. B.
    University of Iceland, Iceland.
    Sahlberg, M.
    Uppsala University, Sweden.
    Hjorvarsson, B.
    Uppsala University, Sweden.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National University of Science and Technology MISIS, Russia; Tomsk State University, Russia.
    Rosén, Johanna
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Magnetically driven anisotropic structural changes in the atomic laminate Mn2GaC2016Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 93, nr 1, s. 014410-Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Inherently layered magnetic materials, such as magnetic M(n+1)AX(n) (MAX) phases, offer an intriguing perspective for use in spintronics applications and as ideal model systems for fundamental studies of complex magnetic phenomena. The MAX phase composition M(n+1)AX(n) consists of M(n+1)AX(n) blocks separated by atomically thin A-layers where M is a transition metal, A an A-group element, X refers to carbon and/or nitrogen, and n is typically 1, 2, or 3. Here, we show that the recently discovered magnetic Mn2GaC MAX phase displays structural changes linked to the magnetic anisotropy, and a rich magnetic phase diagram which can be manipulated through temperature and magnetic field. Using first-principles calculations and Monte Carlo simulations, an essentially one-dimensional (1D) interlayer plethora of two-dimensioanl (2D) Mn-C-Mn trilayers with robust intralayer ferromagnetic spin coupling was revealed. The complex transitions between them were observed to induce magnetically driven anisotropic structural changes. The magnetic behavior as well as structural changes dependent on the temperature and applied magnetic field are explained by the large number of low energy, i.e., close to degenerate, collinear and noncollinear spin configurations that become accessible to the system with a change in volume. These results indicate that the magnetic state can be directly controlled by an applied pressure or through the introduction of stress and show promise for the use of Mn2GaC MAX phases in future magnetoelectric and magnetocaloric applications.

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