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  • 1.
    Ekholm, Marcus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Gambino, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Jönsson, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Tasnadi, Ferenc
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Inst Eisenforsch GmbH, Germany.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Natl Univ Sci and Technol MISIS, Russia.
    Assessing the SCAN functional for itinerant electron ferromagnets2018In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 9, article id 094413Article in journal (Refereed)
    Abstract [en]

    Density functional theory is a standard model for condensed-matter theory and computational material science. The accuracy of density functional theory is limited by the accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained appropriately normed (SCAN) [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] functional has received a lot of attention due to promising results for covalent, metallic, ionic, as well as hydrogen- and van der Waals-bonded systems alike. In this work, we focus on assessing the performance of the SCAN functional for itinerant magnets by calculating basic structural and magnetic properties of the transition metals Fe, Co, and Ni. We find that although structural properties of bcc-Fe seem to be in good agreement with experiment, SCAN performs worse than standard local and semilocal functionals for fcc-Ni and hcp-Co. In all three cases, the magnetic moment is significantly overestimated by SCAN, and the 3d states are shifted to lower energies, as compared to experiments.

  • 2. Order onlineBuy this publication >>
    Gambino, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Structural and magnetic disorder in crystalline materials: a first principles study2019Licentiate thesis, comprehensive summary (Other academic)
    Abstract [en]

    Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. This can be observed as the appearance of vacant lattice sites in an otherwise perfect crystal, or as a random distribution of different elements on the same lattice in an alloy; at the same time, if the material is magnetic, temperature induces disorder also on the magnetic degrees of freedom. In this thesis, different levels of disorder associated to structure and magnetism are investigated by means of density functional theory and thermodynamic models.

    I start with diffusion of Ti vacancies in TiN, which is studied by means of nonequilibrium ab initio molecular dynamics using the color diffusion algorithm at different temperatures. The result is an Arrhenius behavior of Ti vacancy jump rates.

    A method to perform structural relaxations in magnetic materials in their hightemperature paramagnetic phase is then developed based on the disordered local moments approach in order to study vacancies, interstitial atoms, and combinations of defects in paramagnetic bcc Fe and B1 CrN, as well as the mixing enthalpy of bcc Fe1−xCrx random alloys. A correction to the energetics of every system due to the relaxation in the disordered magnetic state is observed in all cases.

    Not related to temperature and disorder, but very important for an accurate description of magnetic materials, is the choice of the exchange and correlation functional to be employed in the first principles calculations. We have investigated the performance of a recently developed meta-GGA functional, the strongly constrained and appropriately normed (SCAN) functional, in comparison with the more commonly used LDA and PBE on the ferromagnetic elemental solids bcc Fe, fcc Ni, and hcp Co, and SCAN it is found to give negligible improvements, if not a worsening, in the description of these materials.

    Finally, the coupling between vibrational and magnetic degrees of freedom is discussed by reviewing the literature and proposing an investigation of the influence of vibrations on longitudinal spin fluctuations. These excitations are here studied by means of thermodynamic models based on Landau expansion of the energy in even powers of the magnitude of the local magnetic moments. We find that vibrational and magnetic disorder alter the energy landscapes as a function of moment size also in bcc Fe, which is often considered a Heisenberg system, inducing a more itinerant electron behavior.

    List of papers
    1. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN
    Open this publication in new window or tab >>Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN
    2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 10, article id 104306Article in journal (Refereed) Published
    Abstract [en]

    We use the color diffusion (CD) algorithm in nonequilibrium (accelerated) ab initio molecular dynamics simulations to determine Ti monovacancy jump frequencies in NaCl-structure titanium nitride (TiN), at temperatures ranging from 2200 to 3000 K. Our results showthat theCDmethod extended beyond the linear-fitting rate-versus-force regime [Sangiovanni et al., Phys. Rev. B 93, 094305 (2016)] can efficiently determine metal vacancy migration rates in TiN, despite the low mobilities of lattice defects in this type of ceramic compound. We propose a computational method based on gamma-distribution statistics, which provides unambiguous definition of nonequilibrium and equilibrium (extrapolated) vacancy jump rates with corresponding statistical uncertainties. The acceleration-factor achieved in our implementation of nonequilibrium molecular dynamics increases dramatically for decreasing temperatures from 500 for T close to the melting point T-m, up to 33 000 for T approximate to 0.7 T-m

    Place, publisher, year, edition, pages
    AMER PHYSICAL SOC, 2017
    National Category
    Condensed Matter Physics
    Identifiers
    urn:nbn:se:liu:diva-141712 (URN)10.1103/PhysRevB.96.104306 (DOI)000411076000005 ()
    Note

    Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL [10-0026]; Swedish Research Council (VR) [621-2011-4417, 2015-04391, 330-2014-6336]; Swedish Government Strategic Research Area Grant in Materials Science on Advanced Functional Materials [MatLiU 2009-00971]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Foundation for Strategic Research; Stiftelsen Olle Engkvist Byggmastare

    Available from: 2017-10-05 Created: 2017-10-05 Last updated: 2019-06-28
    2. Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
    Open this publication in new window or tab >>Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
    2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 6, article id 064105Article in journal (Refereed) Published
    Abstract [en]

    The first-principles calculation of many material properties, in particular related to defects and disorder, starts with the relaxation of the atomic positions of the system under investigation. This procedure is routine for nonmagnetic and magnetically ordered materials. However, when it comes to magnetically disordered systems, in particular the paramagnetic phase of magnetic materials, it is not clear how the relaxation procedure should be performed or which geometry should be used. Here we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density functional theory. The method is straightforward to implement using any ab initio code that allows for structural relaxations. We illustrate the importance of considering the disordered magnetic state during lattice relaxations by calculating formation energies and geometries for an Fe vacancy and C insterstitial atom in body-centered cubic (bcc) Fe as well as bcc Fe1-xCrx random alloys in the paramagnetic state. In the vacancy case, the nearest neighbors to the vacancy relax toward the vacancy of 0.14 angstrom (-5% of the ideal bcc nearest-neighbor distance), which is twice as large as the relaxation in the ferromagnetic case. The vacancy formation energy calculated in the DLM state on these positions is 1.60 eV, which corresponds to a reduction of about 0.1 eV compared to the formation energy calculated using DLM but on ferromagnetic-relaxed positions. The carbon interstitial formation energy is found to be 0.41 eV when the DLM relaxed positions are used, as compared to 0.59 eV when the FM-relaxed positions are employed. For bcc Fe0.5Cr0.5 alloys, the mixing enthalpy is reduced by 5 meV/atom, or about 10%, when the DLM state relaxation is considered, as compared to positions relaxed in the ferromagnetic state.

    Place, publisher, year, edition, pages
    AMER PHYSICAL SOC, 2018
    National Category
    Condensed Matter Physics
    Identifiers
    urn:nbn:se:liu:diva-151199 (URN)10.1103/PhysRevB.98.064105 (DOI)000443139600004 ()
    Note

    Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]; Swedish Foundation for Strategic Research

    Available from: 2018-09-13 Created: 2018-09-13 Last updated: 2019-05-14
    3. Assessing the SCAN functional for itinerant electron ferromagnets
    Open this publication in new window or tab >>Assessing the SCAN functional for itinerant electron ferromagnets
    Show others...
    2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 9, article id 094413Article in journal (Refereed) Published
    Abstract [en]

    Density functional theory is a standard model for condensed-matter theory and computational material science. The accuracy of density functional theory is limited by the accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained appropriately normed (SCAN) [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] functional has received a lot of attention due to promising results for covalent, metallic, ionic, as well as hydrogen- and van der Waals-bonded systems alike. In this work, we focus on assessing the performance of the SCAN functional for itinerant magnets by calculating basic structural and magnetic properties of the transition metals Fe, Co, and Ni. We find that although structural properties of bcc-Fe seem to be in good agreement with experiment, SCAN performs worse than standard local and semilocal functionals for fcc-Ni and hcp-Co. In all three cases, the magnetic moment is significantly overestimated by SCAN, and the 3d states are shifted to lower energies, as compared to experiments.

    Place, publisher, year, edition, pages
    AMER PHYSICAL SOC, 2018
    National Category
    Theoretical Chemistry
    Identifiers
    urn:nbn:se:liu:diva-151640 (URN)10.1103/PhysRevB.98.094413 (DOI)000444348500004 ()
    Note

    Funding Agencies|Swedish e-Science Research Centre (SeRC); Swedish Research Council (VR) through the International Career Grant [20146336]; Marie Sklodowska CurieActions, Cofund, Project [INCA 600398]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 6 program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; competence center FunMat-II - Vinnova [201605156]; Russian Science Foundation [18-12-00492]

    Available from: 2018-09-27 Created: 2018-09-27 Last updated: 2020-03-17
  • 3.
    Gambino, Davide
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Inst Eisenforsch GmbH, Germany.
    Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles2018In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 6, article id 064105Article in journal (Refereed)
    Abstract [en]

    The first-principles calculation of many material properties, in particular related to defects and disorder, starts with the relaxation of the atomic positions of the system under investigation. This procedure is routine for nonmagnetic and magnetically ordered materials. However, when it comes to magnetically disordered systems, in particular the paramagnetic phase of magnetic materials, it is not clear how the relaxation procedure should be performed or which geometry should be used. Here we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density functional theory. The method is straightforward to implement using any ab initio code that allows for structural relaxations. We illustrate the importance of considering the disordered magnetic state during lattice relaxations by calculating formation energies and geometries for an Fe vacancy and C insterstitial atom in body-centered cubic (bcc) Fe as well as bcc Fe1-xCrx random alloys in the paramagnetic state. In the vacancy case, the nearest neighbors to the vacancy relax toward the vacancy of 0.14 angstrom (-5% of the ideal bcc nearest-neighbor distance), which is twice as large as the relaxation in the ferromagnetic case. The vacancy formation energy calculated in the DLM state on these positions is 1.60 eV, which corresponds to a reduction of about 0.1 eV compared to the formation energy calculated using DLM but on ferromagnetic-relaxed positions. The carbon interstitial formation energy is found to be 0.41 eV when the DLM relaxed positions are used, as compared to 0.59 eV when the FM-relaxed positions are employed. For bcc Fe0.5Cr0.5 alloys, the mixing enthalpy is reduced by 5 meV/atom, or about 10%, when the DLM state relaxation is considered, as compared to positions relaxed in the ferromagnetic state.

  • 4.
    Gambino, Davide
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Sangiovanni, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr University of Bochum, Germany.
    Alling, Björn
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Institute Eisenforsch GmbH, Germany.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
    Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN2017In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 10, article id 104306Article in journal (Refereed)
    Abstract [en]

    We use the color diffusion (CD) algorithm in nonequilibrium (accelerated) ab initio molecular dynamics simulations to determine Ti monovacancy jump frequencies in NaCl-structure titanium nitride (TiN), at temperatures ranging from 2200 to 3000 K. Our results showthat theCDmethod extended beyond the linear-fitting rate-versus-force regime [Sangiovanni et al., Phys. Rev. B 93, 094305 (2016)] can efficiently determine metal vacancy migration rates in TiN, despite the low mobilities of lattice defects in this type of ceramic compound. We propose a computational method based on gamma-distribution statistics, which provides unambiguous definition of nonequilibrium and equilibrium (extrapolated) vacancy jump rates with corresponding statistical uncertainties. The acceleration-factor achieved in our implementation of nonequilibrium molecular dynamics increases dramatically for decreasing temperatures from 500 for T close to the melting point T-m, up to 33 000 for T approximate to 0.7 T-m

  • 5.
    Mosyagin, Igor
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. NUST MISIS, Russia.
    Gambino, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Sangiovanni, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. NUST MISIS, Russia.
    Caffrey, Nuala M.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. Trinity Coll Dublin, Ireland.
    Effect of dispersion corrections on ab initio predictions of graphite and diamond properties under pressure2018In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 17, article id 174103Article in journal (Refereed)
    Abstract [en]

    There are several approaches to the description of van der Waals (vdW) forces within density functional theory. While they are generally found to improve the structural and energetic properties of those materials dominated by weak dispersion forces, it is not known how they behave when the material is subject to an external pressure. This could be an issue when considering the pressure-induced structural phase transitions, which are currently attracting great attention following the discovery of an ultrahard phase formed by the compression of graphite at room temperature. In order to model this transition, the functional must be capable of simultaneously describing both strong covalent bonds and weak dispersion interactions as an isotropic pressure is applied. Here, we report on the ability of several dispersion-correction functionals to describe the energetic, structural, and elastic properties of graphite and diamond, when subjected to an isotropic pressure. Almost all of the tested vdW corrections provide an improved description of both graphite and diamond compared to the local density approximation. The relative error does not change significantly as pressure is applied, and in some cases even decreases. We therefore conclude that the use of dispersion-corrected exchange-correlation functionals, which have been neglected to date, will improve the accuracy and reliability of theoretical investigations into the pressure-induced phase transition of graphite.

  • 6.
    Sangiovanni, Davide
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr Univ Bochum, Germany.
    Klarbring, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Smirnova, D.
    Ruhr Univ Bochum, Germany; Russian Acad Sci, Russia.
    Skripnyak, Natalia
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Gambino, Davide
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Mrovec, M.
    Ruhr Univ Bochum, Germany.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Superioniclike Diffusion in an Elemental Crystal: bcc Titanium2019In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 123, no 10, article id 105501Article in journal (Refereed)
    Abstract [en]

    Recent theoretical investigations [A. B. Belonoshko et aL Nat. Geosci. 10, 312 (2017)] revealed the occurrence of the concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and semiempirical atomistic simulations to show that a diffusion mechanism analogous to the one predicted for bcc iron at extreme conditions is also operative and of relevance for the high-temperature bcc phase of pure Ti at ambient pressure. The mechanism entails a rapid collective movement of numerous (from two to dozens) neighbors along tangled closed-loop paths in defect-free crystal regions. We argue that this phenomenon closely resembles the diffusion behavior of superionics and liquid metals. Furthermore, we suggest that concerted migration is the atomistic manifestation of vanishingly small co-mode phonon frequencies previously detected via neutron scattering and the mechanism underlying anomalously large and markedly non-Arrhenius self-diffusivities characteristic of bcc Ti.

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