A5013290384- Rare-earth and actinide compounds
- Advanced Condensed Matter Physics
- Magnetic and transport properties of perovskites and related materials
- Magnetic properties of thin films
- Iron-based superconductors research
- Physics of Superconductivity and Magnetism
- Advanced Chemical Physics Studies
- Multiferroics and related materials
- Heusler alloys: electronic and magnetic properties
- Semiconductor materials and interfaces
- Nuclear materials and radiation effects
- Boron and Carbon Nanomaterials Research
- Crystal Structures and Properties
- Topological Materials and Phenomena
- X-ray Diffraction in Crystallography
- High-pressure geophysics and materials
- Quantum and electron transport phenomena
- Magnetic Properties of Alloys
- Solid-state spectroscopy and crystallography
- Inorganic Chemistry and Materials
- Thermodynamic and Structural Properties of Metals and Alloys
- Surface and Thin Film Phenomena
- Intermetallics and Advanced Alloy Properties
- ZnO doping and properties
- Electronic and Structural Properties of Oxides
G.V. Kurdyumov Institute for Metal Physics
2012-2024
Max Planck Institute for Solid State Research
2010-2024
Johannes Kepler University of Linz
2024
Moscow Aviation Institute
2022
University of Białystok
2000-2021
Max Planck Institute of Microstructure Physics
2016-2020
National Academy of Sciences of Ukraine
1981-2017
Ames National Laboratory
1999-2013
Max Planck Institute for the Physics of Complex Systems
2006-2007
Iowa State University
1999-2007
Transition-metal dichalcogenides intercalated with 3d-transition metals within the van der Waals (vdW) gaps have been focus of intense investigations owing to their fascinating structural and magnetic properties. At certain concentrations atoms form ordered superstructures that exhibit ferromagnetic or anti-ferromagnetic ordering. Here we show self-intercalated compound Cr1+δTe2 δ ≈ 0.3 exhibits a new, so far unseen, three-dimensionally (2×2×2) superstructure. Furthermore, high resolution...
The theoretical treatment of complex oxide structures requires a combination efficient methods to calculate structural, electronic, and magnetic properties, due special challenges such as strong correlations disorder. In terms multicode approach, this study combines various complementary first‐principles based on density functional theory exploit their specific strengths. Pseudopotential methods, known for giving reliable forces total energies, are used structural optimization. optimized...
The magneto-optical (MO) Kerr spectra of the isochemical uranium compounds US, USe, and UTe are investigated from first principles, using density-functional theory in local spin-density approximation relativistic augmented-spherical-wave band-structure method. Fully relativistic, optical transition-matrix elements derived Dirac theory. ab initio calculated compare reasonably well with experimental height, but theoretical exhibit a double peak structure, whereas ones show only one vague...
The magneto-optical (MO) spectra of 15 ternary ferromagnetic compounds are investigated on the basis local-density band-structure calculations. key material interest in this study is PtMnSb, for which MO Kerr unusually large and quite different from that of, e.g., isoelectronic NiMnSb PdMnSb. First we show spectral differences between NiMnSb, PdMnSb, PtMnSb can be fully understood their relativistic electronic structure. Further, investigate following compounds: PtMnSn, PtCrSb, PtFeSb,...
$\mathrm{GdN}$ is a system with strongly correlated electronic structure and low concentration of free charge carriers. The x-ray magnetic circular dichroism (XMCD) spectra at the Gd ${L}_{2,3}$, ${M}_{4,5}$ N $K$ edges are investigated theoretically from first principles, using fully relativistic Dirac linear muffin-tin orbital band method. obtained local spin-density approximation (LSDA), as well $\mathrm{LSDA}+U$ origin XMCD in compound examined. core-hole effect final states has been...
The electronic structure of the (Ga,Mn)As, (Ga,Mn)N, and (Ga,Gd)N, diluted magnetic semiconductors (DMSs) were investigated theoretically from first principles, using fully relativistic Dirac linear muffin-tin orbital band-structure method. is obtained with local spin-density approximation (LSDA), as well $\text{LSDA}+U$ x-ray circular dichroism (XMCD XMLD) spectra at Mn, As, Ga, $\text{N}\text{ }K$ Gd, $\text{Ga}\text{ }{L}_{2,3}$ edges principles. origin XMCD in these compounds was...
The electronic structure, optical and x-ray absorption spectra, angle dependence of the cyclotron masses extremal cross sections Fermi surface, phonon electron-phonon Eliashberg transport spectral functions, temperature electrical resistivity MB2 (M=Ti Zr) diborides were investigated from first principles using full potential linear muffin-tin orbital method. calculations dynamic matrix carried out within framework response theory. A good agreement with experimental data resistivity, surface...
The electronic structure and optical magneto-optical Kerr (MOKE) spectra of La${}_{x}$Sr${}_{1\ensuremath{-}x}$MnO${}_{3}$ ($x=0.0$, 0.25) perovskites have been investigated experimentally theoretically from first principles, using the fully relativistic Dirac linear MT-orbital band method in local spin density approximation (LSDA) as well within $\text{LSDA}+U$ approach. It is shown that ab initio calculations reproduce experimental make it possible to explain microscopic origin...
First-principles band-structure calculations of the magneto-optical Kerr spectra MnBi and related compounds are reported. We find that theory, based on density-functional theory in local spin-density approximation, explains measured effect very well. A giant rotation about −1.75° at 1.8 eV photon energy is given by our ab initio calculations, accordance with recent experiments. second peak 3.4 spectrum, however, comes out smaller than what was recently measured. It discussed this can be due...
Abstract It is found that cooling of the B2 high‐temperature phase ZrCu above martensitic transition (MT) point not accompanied by essential changes its electronic structure. MT in realized generally formation two monoclinic martensites with positive volume effect. The structure demonstrates a sharp peak electron density states just Fermi level, which plays stabilization role related to shear deformation MT. This effect rapidly weakens on and can be possible origin lattice instability...
Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties oxide materials. Here, we studied from first-principles the electronic and magnetic oxygen in double perovskite Sr2FeMoO6 (SFMO). We show that increase Curie temperature SFMO, although total moment is reduced at same time. found also experimentally observed valence change Fe ions 3+ to 2+ x-ray circular dichroism (XMCD) measurements better explained by than assumed mixed state. The agreement...
Abstract Ultra-violet angle-resolved photoemission spectroscopy (UV-ARPES) was used to explore the temperature dependence of Ce-4 f spectral responses for surface and bulk in antiferromagnetic Kondo lattice CeRh 2 Si . Spectra were taken from Ce- Si-terminated surfaces a wide range, reveal characteristic 4 patterns weakly (surface) strongly (bulk) hybridized Ce, respectively. The Fermi level peak differs both cases implying that effective at can be rather distinct. greatly reduced...
Optical reflectivity measurements over a wide spectral range and at different temperatures together with self-consistent electronic band structure calculations have been used to investigate the of ${\mathrm{LuInCu}}_{4}$ $\mathrm{Yb}M{\mathrm{Cu}}_{4} (M=\mathrm{C}\mathrm{u},\mathrm{A}\mathrm{g},\mathrm{A}\mathrm{u},\mathrm{P}\mathrm{d},\mathrm{I}\mathrm{n})$ compounds. The compounds is investigated theoretically using an energy-band approach in combination linear-response formalism....
The giant magnetoresistance (MR) in UNiGa is investigated from first principles, using density-functional band-structure theory the local approximation together with a linear-response ansatz for conductivity. MR calculated to be very anisotropic, large value of $\ensuremath{-}(45\ifmmode\pm\else\textpm\fi{}5)%$ current plane and $\ensuremath{-}(64\ifmmode\pm\else\textpm\fi{}5)%$ perpendicular plane. These values are semiquantitative agreement measured MR. basic mechanism identified superzone...
Growth, electronic, and magnetic properties of ${\ensuremath{\gamma}}^{\ensuremath{'}}\text{\ensuremath{-}}{\mathrm{Fe}}_{4}\mathrm{N}$ atomic layers on Cu(001) are studied by scanning tunneling microscopy/spectroscopy x-ray absorption spectroscopy/magnetic circular dichroism. A continuous film ordered trilayer is obtained Fe deposition under ${\mathrm{N}}_{2}$ atmosphere onto monolayer ${\mathrm{Fe}}_{2}\mathrm{N}/\mathrm{Cu}(001)$, while the repetition a bombardment with 0.5 keV...
In this joint experimental and ab initio study, we focused on the influence of chemical composition martensite phase transition electronic, magnetic, optical, magneto-optical properties ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar Kerr effect (MOKE) spectra for polycrystalline sample alloy ${\mathrm{Ni}}_{60}{\mathrm{Mn}}_{13}{\mathrm{Ga}}_{27}$ were measured by means polarization modulation method over photon energy range $0.8\ensuremath{\le}h\ensuremath{\nu}\ensuremath{\le}5.8$ eV...
Extended experimental and theoretical study of the observed large magneto-optical anisotropy (MOA) is presented for a series ${\mathrm{Fe}}_{n}/{\mathrm{Au}}_{n}$ superlattices prepared by molecular beam epitaxy with $n=1,2,3$ Fe Au atomic planes (001) orientation. The off-diagonal component optical conductivity tensor respect to change magnetization direction determined in photon energy range 0.8--5.8 eV from measurements polar longitudinal saturated complex Kerr angles data measured...
We studied the structural, electronic, and magnetic properties of a cubic perovskite ${\mathrm{BaFeO}}_{3\ensuremath{-}\ensuremath{\delta}}$ ($0\ensuremath{\le}\ensuremath{\delta}\ensuremath{\le}0.5$) within density-functional theory using generalized gradient approximation (GGA) GGA + $U$ method. According to our calculations, ${\mathrm{BaFeO}}_{3}$ in its stoichiometric structure should be half-metallic strongly ferromagnetic, with an extremely high Curie temperature (${T}_{C}$) 700--900...
The magneto-optical Kerr spectra of the ternary uranium compound UAsSe are investigated using first-principles energy-band theory. Within a bandlike description $5f$ electrons, good agreement with measured optical is obtained. This further evidence for at least partially itinerant electrons in UAsSe, spite it frequently being characterized as localized electron system. It suggested that delocalized planes perpendicular to $c$ axis and extremely anisotropic.
We have investigated the electronic and magnetic properties of pyrochlore iridates ${\mathrm{Y}}_{2}{\mathrm{Ir}}_{2}{\mathrm{O}}_{7}$, ${\mathrm{Pr}}_{2}{\mathrm{Ir}}_{2}{\mathrm{O}}_{7}$, ${\mathrm{Eu}}_{2}{\mathrm{Ir}}_{2}{\mathrm{O}}_{7}$ within density-functional theory (DFT) using generalized gradient approximation with taking into account strong Coulomb correlations ($\mathrm{GGA}+U$) in framework fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method....