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  • 1.
    Eriksson, Peter
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Tal, Alexey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Skallberg, Andreas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Brommesson, Caroline
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Hu, Zhang-Jun
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Boyd, Robert
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Plasma och beläggningsfysik. Linköpings universitet, Tekniska fakulteten.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Fairley, Neal
    Casa Software Ltd, Bay House, Teignmouth, United Kingdom.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS”, Moscow, Russia.
    Zhang, Xuanjun
    Faculty of Health Sciences, University of Macau, Macau, SAR, China.
    Uvdal, Kajsa
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Molekylär ytfysik och nanovetenskap. Linköpings universitet, Tekniska fakulteten.
    Cerium oxide nanoparticles with antioxidant capabilities and gadolinium integration for MRI contrast enhancement2018Inngår i: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, artikkel-id 6999Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The chelating gadolinium-complex is routinely used as magnetic resonance imaging (MRI) -contrast enhancer. However, several safety issues have recently been reported by FDA and PRAC. There is an urgent need for the next generation of safer MRI-contrast enhancers, with improved local contrast and targeting capabilities. Cerium oxide nanoparticles (CeNPs) are designed with fractions of up to 50% gadolinium to utilize the superior MRI-contrast properties of gadolinium. CeNPs are well-tolerated in vivo and have redox properties making them suitable for biomedical applications, for example scavenging purposes on the tissue-and cellular level and during tumor treatment to reduce in vivo inflammatory processes. Our near edge X-ray absorption fine structure (NEXAFS) studies show that implementation of gadolinium changes the initial co-existence of oxidation states Ce3+ and Ce4+ of cerium, thereby affecting the scavenging properties of the nanoparticles. Based on ab initio electronic structure calculations, we describe the most prominent spectral features for the respective oxidation states. The as-prepared gadolinium-implemented CeNPs are 3-5 nm in size, have r(1)-relaxivities between 7-13 mM(-1) s(-1) and show clear antioxidative properties, all of which means they are promising theranostic agents for use in future biomedical applications.

    Fulltekst (pdf)
    fulltext
  • 2.
    Fallqvist, Amie
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Institutionen för teknik och naturvetenskap. Linköpings universitet, Tekniska fakulteten.
    Olovsson, Weine
    Linköpings universitet, Nationellt superdatorcentrum (NSC). Linköpings universitet, Tekniska fakulteten.
    Alling, Björn
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Max Planck Inst Eisenforsch GmbH, Germany.
    Palisaitis, Justinas
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    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.
    Hultman, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Persson, Per O A
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Resolving the debated atomic structure of the metastable cubic SiNx tissue phase in nanocomposites with TiN2018Inngår i: Physical Review Materials, ISSN 2475-9953, Vol. 2, nr 9, artikkel-id 093608Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The TiN/SiNx nanocomposite and nanolaminate systems are the archetype for super if not ultrahard materials. Yet, the nature of the SiNx tissue phase is debated. Here, we show by atomically resolved electron microscopy methods that SiNx is epitaxially stabilized in a NaCl structure on the adjacent TiN(001) surfaces. Additionally, electron energy loss spectroscopy, supported by first-principles density functional theory calculations infer that SiNx hosts Si vacancies.

    Fulltekst (pdf)
    fulltext
  • 3.
    Fallqvist, Amie
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Olovsson, Weine
    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.
    Persson, Per O A
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Evidence for B1-cubic SiNx by Aberration-Corrected Analytical STEMManuskript (preprint) (Annet vitenskapelig)
    Abstract [en]

    The crystal structure of epitaxially stabilized SiNx layers on TiN(001) was investigated by analytical aberration corrected electron microscopy. Atomically resolved images of the structure, which were acquired by scanning transmission electron microscopy using high angle annular dark field and annular bright field detectors, are used to identify the B1-cubic structure of SiNx. To corroborate the acquired images, image simulations were performed using candidate structures. Complementary to imaging, spatially resolved electron energy loss spectroscopy of the epitaxial SiNx layers was performed to acquire the symmetry specific nitrogen near edge fine-structure. Finally, full potential calculations performed to determine the near edge structure from candidate crystal structures confirms the existence of B1-cubic SiNx.

  • 4.
    Magnuson, Martin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Ghafoor, Naureen
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Odén, Magnus
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Hultman, Lars
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Interface bonding of Zr1−xAlxN nanocomposites investigated by x-ray spectroscopies and first principles calculations2020Inngår i: Physical Review Research, E-ISSN 2643-1564, Vol. 2, nr 1Artikkel, omtale (Fagfellevurdert)
    Abstract [en]

    The electronic structure, chemical bonding, and interface component in ZrN-AlN nanocomposites formed byphase separation during thin film deposition of metastable Zr1−xAlxN (x = 0.0, 0.12, 0.26, 0.40) are investigatedby resonant inelastic x-ray scattering, x-ray emission, and x-ray absorption spectroscopy and compared to firstprinciples calculations including transitions between orbital angular momentum final states. The experimentalspectra are compared with different interface-slab model systems using first principles all-electron full-potentialcalculations where the core states are treated fully relativistically. As shown in this work, the bulk sensitivity andelement selectivity of x-ray spectroscopy enables one to probe the symmetry and orbital directions at interfacesbetween cubic and hexagonal crystals. We show how the electronic structure develops from local octahedralbond symmetry of cubic ZrN that distorts for increasing Al content into more complex bonding. This results inthree different kinds of bonding originating from semicoherent interfaces with segregated ZrN and lamellar AlNnanocrystalline precipitates. An increasing chemical shift and charge transfer between the elements takes placewith increasing Al content and affects the bond strength and increases resistivity.

    Fulltekst (pdf)
    fulltext
  • 5.
    Mizoguchi, T.
    et al.
    University of Tokyo, Japan.
    Miyata, T.
    University of Tokyo, Japan.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Excitonic, vibrational, and van der Waals interactions in electron energy loss spectroscopy2017Inngår i: Ultramicroscopy, ISSN 0304-3991, E-ISSN 1879-2723, Vol. 180, s. 93-103Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The pioneer, Ondrej L. Krivanek, and his collaborators have opened up many frontiers for the electron energy loss spectroscopy (EELS), and they have demonstrated new potentials of the EELS method for investigating materials. Here, inspired by those achievements, we show further potentials of EELS based on the results of theoretical calculations, that is excitonic and van der Waals (vdW) interactions, as well as vibrational information of materials. Concerning the excitonic interactions, we highlight the importance of the two-particle calculation to reproduce the low energy-loss near-edge structure (ELNES), the Na-L-2,L-3 edge of Nal and the Li-K edge of LiCI and LiFePO4. Furthermore, an unusually strong excitonic interaction at the O-K edge of perovskite oxides, SrTiO3 and LaAlO3, is shown. The effect of the vdW interaction in the ELNES is also investigated, and we observe that the magnitude of the vdW effect is approximately 0.1 eV in the case of the ELNES from a solid and liquid, whereas its effect is almost negligible in the case of the ELNES from the gaseous phase owing to the long inter-molecular distance. In addition to the static information, the influence of the dynamic behavior of atoms in materials to EELS is also investigated. We show that measurements of the infrared spectrum are possible by using a modern monochromator system. Furthermore, an estimation of the atomic vibration in core-loss ELNES is also presented. We show the acquisition of vibrational information using the ELNES of liquid methanol and acetic acid, solid Al2O3, and oxygen gas. (C) 2017 Elsevier B.V. All rights reserved.

  • 6.
    Monteseguro, V
    et al.
    Univ Valencia, Spain; European Radiat Synchrotron Facil, France.
    Sans, J. A.
    Univ Politecn Valencia, Spain.
    Cuartero, V
    European Radiat Synchrotron Facil, France; Ctr Univ Def Zaragoza, Spain.
    Cova, F.
    European Radiat Synchrotron Facil, France.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Univ Sci and Technol MISIS, Russia.
    Olovsson, Weine
    Linköpings universitet, Nationellt superdatorcentrum (NSC). Linköpings universitet, Tekniska fakulteten.
    Popescu, C.
    ALBA CELLS, Spain.
    Pascarelli, S.
    European Radiat Synchrotron Facil, France.
    Garbarino, G.
    European Radiat Synchrotron Facil, France.
    Jönsson, Johan
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Irifune, T.
    Ehime Univ, Japan; Tokyo Inst Technol, Japan.
    Errandonea, D.
    Univ Valencia, Spain.
    Phase stability and electronic structure of iridium metal at the megabar range2019Inngår i: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 9, artikkel-id 8940Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The 5d transition metals have attracted specific interest for high-pressure studies due to their extraordinary stability and intriguing electronic properties. In particular, iridium metal has been proposed to exhibit a recently discovered pressure-induced electronic transition, the so-called core-level crossing transition at the lowest pressure among all the 5d transition metals. Here, we report an experimental structural characterization of iridium by x-ray probes sensitive to both long- and short-range order in matter. Synchrotron-based powder x-ray diffraction results highlight a large stability range (up to 1.4 Mbar) of the low-pressure phase. The compressibility behaviour was characterized by an accurate determination of the pressure-volume equation of state, with a bulk modulus of 339(3) GPa and its derivative of 5.3(1). X-ray absorption spectroscopy, which probes the local structure and the empty density of electronic states above the Fermi level, was also utilized. The remarkable agreement observed between experimental and calculated spectra validates the reliability of theoretical predictions of the pressure dependence of the electronic structure of iridium in the studied interval of compressions.

    Fulltekst (pdf)
    fulltext
  • 7.
    Mosyagin, Igor
    et al.
    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.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Simak, Sergey
    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. NUST MISIS, Russia.
    Highly Efficient Free Energy Calculations of the Fe Equation of State Using Temperature-Dependent Effective Potential Method2016Inngår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 120, nr 43, s. 8761-8768Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Free energy calculations at finite temperature based on ab initio molecular dynamics (AIMD) simulations have become possible, but they are still highly computationally demanding. Besides, achieving simultaneously high accuracy of the calculated results and efficiency of the computational algorithm is still a challenge. In this work we describe an efficient algorithm to determine accurate free energies of solids in simulations using the recently proposed temperature-dependent effective potential method (TDEP). We provide a detailed analysis of numerical approximations employed in the TDEP algorithm. We show that for a model system considered in this work, hcp Fe, the obtained thermal equation of state at 2000 K is in excellent agreement with the results of standard calculations within the quasiharmonic approximation.

  • 8.
    Olovsson, Weine
    et al.
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik.
    Holmstroem, Erik
    University Austral Chile.
    Marten, Tobias
    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.
    Niklasson, Anders M N
    Los Alamos National Laboratory.
    Interface core-level shifts as a probe of embedded thin-film quality2011Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, nr 8, s. 085431-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We use first-principles calculations of layer-resolved core-level binding energy shifts (CLSs) within density functional theory as away to characterize the interface quality and thickness in embedded thin-film nanomaterials. A closer study of interfaces is motivated as properties specific to nanostructures can be related directly to the interface environment or indirectly as interference effects due to quantum confinement. From an analysis based on the Cu 2p(3/2) CLS for Cu embedded in Ni and Co fcc (100) and Fe bcc (100), with the interfaces represented by intermixing profiles controlled by a single parameter, we evaluate layer-resolved shifts as a probe of the thin-film quality. The core-level shifts in the corresponding disordered alloys, as well as local environment effects, are studied for comparison. We also discuss the possibility of detecting interface states by means of core-level shift measurements.

    Fulltekst (pdf)
    fulltext
  • 9.
    Olovsson, Weine
    et al.
    Linköpings universitet, Nationellt superdatorcentrum (NSC). Linköpings universitet, Tekniska fakulteten.
    Mizoguchi, Teruyasu
    Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.
    Magnuson, Martin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
    Kontur, Stefan
    Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin, Germany.
    Hellman, Olle
    Department of Physics, Boston College, Chestnut Hill, Massachusetts 02467, United States / Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, United States.
    Tanaka, Isao
    Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
    Draxl, Claudia
    Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin, Germany / European Theoretical Spectroscopy Facility (ETSF.
    Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 15, s. 9688-9692Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    With the examples of the C K-edge in graphite and the B K-edge in hexagonal boron nitride, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in two-dimensional layered materials. Theoretical XANES spectra are obtained by solving the Bethe–Salpeter equation of many-body perturbation theory, including excitonic effects through the correlated motion of the core hole and excited electron. We show that accounting for zero-point motion is important for the interpretation and understanding of the measured X-ray absorption fine structure in both materials, in particular for describing the σ*-peak structure.

    Fulltekst (pdf)
    Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials
  • 10.
    Olovsson, Weine
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Weinhardt, L
    University of Wurzburg, Germany.
    Fuchs, O
    University of Wurzburg, Germany.
    Tanaka, I
    Kyoto University, Japan.
    Puschnig, P
    University of Leoben, Austria.
    Umbach, E
    University of Wurzburg, Germany.
    Heske, C
    University of Wurzburg, Germany.
    Draxl, C
    University of Leoben, Austria.
    The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment2013Inngår i: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 25, nr 31Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We have carried out a theoretical and experimental investigation of the beryllium K-edge soft x-ray absorption fine structure of beryllium compounds in the oxygen group, considering BeO, BeS, BeSe, and BeTe. Theoretical spectra are obtained ab initio, through many-body perturbation theory, by solving the Bethe–Salpeter equation (BSE), and by supercell calculations using the core-hole approximation. All calculations are performed with the full-potential linearized augmented plane-wave method. It is found that the two different theoretical approaches produce a similar fine structure, in good agreement with the experimental data. Using the BSE results, we interpret the spectra, distinguishing between bound core-excitons and higher energy excitations.

    Fulltekst (pdf)
    fulltext
  • 11.
    Ritchie, Andrew
    et al.
    University of Saskatchewan, Saskatoon, SK, Canada.
    Eger, Shaylin
    University of Saskatchewan, Saskatoon, SK, Canada.
    Wright, Chelsey
    Canadian Light Source, Saskatoon, SK, Canada.
    Chelladurai, Saniel
    University of Saskatchewan, Saskatoon, SK, Canada.
    Borrowman, Cuyler
    University of Saskatchewan, Saskatoon, SK, Canada.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Magnuson, Martin
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Verma, Jai
    University of Notre Dame, IN, USA.
    Jena, Debdeep
    Univeristy of Notre Dame, IN, USA.
    Grace Xing, Huili
    University of Notre Dame, IN, USA.
    Duboc, Christian
    Osemi Canada Inc., Sherbrooke, Quebec, Canada.
    Urquhart, Stephen
    University of Saskatchewan, Saskatoon, SK, Canada.
    Strain sensitivity in the nitrogen 1s NEXAFS spectra of gallium nitride2014Inngår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 316, s. 232-236Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The nitrogen 1s near edge X-ray absorption fine structure (NEXAFS) of gallium nitride (GaN) shows astrong natural linear dichroism that arises from its anisotropic wurtzite structure. An additional spectro-scopic variation arises from lattice strain in epitaxially grown GaN thin films. This variation is directlyproportional to the degree of strain for some spectroscopic features. This strain variation is interpretedwith the aid of density functional theory calculations.

    Fulltekst (pdf)
    fulltext
  • 12.
    Tal, Alexey
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. National University of Science and Technology MISIS, Russia.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Origin of the core-level binding energy shifts in Au nanoclusters2017Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, nr 24, artikkel-id 245402Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We investigate the shifts of the core-level binding energies in small gold nanoclusters by using ab initio density-functional-theory calculations. The shift of the 4f states is calculated for magic-number nanoclusters in a wide range of sizes and morphologies. We find a nonmonotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main contributions to the Au 4f shifts, which depend sensitively on the interatomic distances, coordination, and quantum confinement. They are identified and explained by the change of the on-site electrostatic potential.

    Fulltekst (pdf)
    fulltext
  • 13.
    Tomita, Kota
    et al.
    University of Tokyo, Japan.
    Miyata, Tomohiro
    University of Tokyo, Japan.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten.
    Mizoguchi, Teruyasu
    University of Tokyo, Japan.
    Strong excitonic interactions in the oxygen K-edge of perovskite oxides2017Inngår i: Ultramicroscopy, ISSN 0304-3991, E-ISSN 1879-2723, Vol. 178, s. 105-111Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Excitonic interactions of the oxygen IC edge electron energy-loss near-edge structure (ELNES) of perovskite oxides, CaTiO3, SrTiO3, and BaTiO3, together with reference oxides, MgO, CaO, SrO, BaO, and TiO2, were investigated using a first -principles Bethe-Salpeter equation calculation. Although the transition energy of oxygen K-edge is high, strong excitonic interactions were present in the oxygen K-edge ELNES of the perovskite oxides, whereas the excitonic interactions were negligible in the oxygen IC edge ELNES of the reference compounds. Detailed investigation of the electronic structure suggests that the strong excitonic interaction in the oxygen K-edge ELNES of the perovskite oxides is caused by the directionally confined, low-dimensional electronic structure at the Ti-O-Ti bonds. (C) 2016 Elsevier B.V. All rights reserved.

  • 14.
    Wang, Weimin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Yt- och Halvledarfysik. Linköpings universitet, Tekniska fakulteten.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Uhrberg, Roger
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Yt- och Halvledarfysik. Linköpings universitet, Tekniska fakulteten.
    Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane2016Inngår i: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, nr 8, s. 081406-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In the case of graphene, hydrogenation removes the conductivity due to the bands forming the Dirac cone by opening up a band gap. This type of chemical functionalization is of the utmost importance for electronic applications. As predicted by theoretical studies, a similar change in the band structure is expected for silicene, the closest analog to graphene. We here report a study of the atomic and electronic structures of hydrogenated silicene with hydrogen on one side, the so-called half-silicane. The ("2 root 3 x 2 root 3") phase of silicene on Ag(111) was used in this Rapid Communication since it can be formed homogeneously across the entire surface of the Ag substrate. Low-energy electron diffraction and scanning tunneling microscopy data clearly show that hydrogenation changes the structure of silicene on Ag(111) resulting in a (1 x 1) periodicity with respect to the silicene lattice. The hydrogenated silicene also exhibits a quasiregular ("2 root 3 x 2 root 3")-like arrangement of vacancies. Angle-resolved photoelectron spectroscopy revealed two dispersive bands which can be unambiguously assigned to half-silicane. The common top of these bands is located at similar to 0.9 eV below the Fermi level. We find that the experimental bands are closely reproduced by the theoretical band structure of free-standing silicene with H adsorbed on the upper hexagonal sublattice.

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    fulltext
  • 15.
    Wang, Weimin
    et al.
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Yt- och Halvledarfysik. Linköpings universitet, Tekniska fakulteten.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Uhrberg, Roger
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Yt- och Halvledarfysik. Linköpings universitet, Tekniska fakulteten.
    Experimental and theoretical determination of sigma bands on ("2 root 3 x 2 root 3") silicene grown on Ag(111)2015Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 92, nr 20, s. 205427-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Silicene, the two-dimensional (2D) allotrope of silicon, has very recently attracted a lot of attention. It has a structure that is similar to graphene and it is theoretically predicted to show the same kind of electronic properties which have put graphene into the focus of large research and development projects worldwide. In particular, a 2D structure made from Si is of high interest because of the application potential in Si-based electronic devices. However, so far there is not much known about the silicene band structure from experimental studies. A comprehensive study is here presented of the atomic and electronic structure of the silicene phase on Ag(111) denoted as (2 root 3 x 2 root 3)R30 degrees in the literature. Low energy electron diffraction (LEED) shows an unconventional rotated ("2 root 3 x 2 root 3") pattern with a complicated set of split diffraction spots. Scanning tunneling microscopy (STM) results reveal a Ag(111) surface that is homogeneously covered by the ("2 root 3 x 2 root 3") silicene which exhibits an additional quasiperiodic long-range ordered superstructure. The complex structure, revealed by STM, has been investigated in detail and we present a consistent picture of the silicene structure based on both STM and LEED. The homogeneous coverage by the ("2 root 3 x 2 root 3") silicene facilitated an angle-resolved photoelectron spectroscopy study which reveals a silicene band structure of unprecedented detail. Here we report four silicene bands which are compared to calculated dispersions based on a relaxed (2 root 3 x 2 root 3) model. We find good qualitative agreement between the experimentally observed bands and calculated silicene bands of sigma character.

    Fulltekst (pdf)
    fulltext
  • 16.
    Xia, Chao
    et al.
    Linköpings universitet, Tekniska fakulteten. Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial.
    Tal, Alexey
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten. Natl Univ Sci and Technol MISIS, Russia.
    Johansson, Leif
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Olovsson, Weine
    Linköpings universitet, Institutionen för fysik, kemi och biologi. Linköpings universitet, Tekniska fakulteten. Linköpings universitet, Nationellt superdatorcentrum (NSC).
    Abrikosov, Igor
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
    Virojanadara, Chariya
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska fakulteten.
    Effects of rhenium on graphene grown on SiC(0001)2018Inngår i: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 222, s. 117-121Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We study the effects of Rhenium (Re) deposited on epitaxial monolayer graphene grown on SiC(0001) and after subsequent annealing at different temperatures, by performing high resolution photoelectron spectroscopy (PES) and angle resolved photoelectron spectroscopy (ARPES). The graphene-Re system is found to be thermally stable. While no intercalation or chemical reaction of the Re is detected after deposition and subsequent annealing up to 1200 degrees C, a gradual decrease in the binding energy of the Re 4f doublet is observed. We propose that a larger mobility of the Re atoms with increasing annealing temperature and hopping of Re atoms between different defective sites on the graphene sample could induce this decrease of Re 4f binding energy. This is corroborated by first principles density functional theory (DFT) calculations of the Re core-level binding energy shift. No change in the doping or splitting of the initial monolayer graphene electronic band structure is observed after Re deposition and annealing up to 1200 degrees C, only a broadening of the bands. (C) 2017 Elsevier B.V. All rights reserved.

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