A5013767231- Advanced Chemical Physics Studies
- Surface and Thin Film Phenomena
- Chemical and Physical Properties of Materials
- Topological Materials and Phenomena
- Physics of Superconductivity and Magnetism
- Graphene research and applications
- nanoparticles nucleation surface interactions
- Electron and X-Ray Spectroscopy Techniques
- Quantum and electron transport phenomena
- Magnetic properties of thin films
- Quantum, superfluid, helium dynamics
- Catalytic Processes in Materials Science
- 2D Materials and Applications
- Electronic and Structural Properties of Oxides
- Molecular Junctions and Nanostructures
- MXene and MAX Phase Materials
- Advanced Materials Characterization Techniques
- Rare-earth and actinide compounds
- Gas Sensing Nanomaterials and Sensors
- ZnO doping and properties
- Theoretical and Computational Physics
- Catalysis and Oxidation Reactions
- Metal and Thin Film Mechanics
- Transition Metal Oxide Nanomaterials
- Superconductivity in MgB2 and Alloys
Institute of Physics
2015-2024
National Academy of Sciences of Ukraine
2015-2024
Pacific Northwest National Laboratory
2007
Taras Shevchenko National University of Kyiv
2006
Louisiana State University
2004
In calculating band structure, the local density approximation and functional theory are widely popular do reproduce a lot of basic physics. Regrettably, without some fine tuning, not generally get details experimental structure correct, in particular gap semiconductors insulators is found to be too small when compared with experiment. For experimentalists using commercial packages calculate electronic materials, caution indicated, as long-standing problems exist theory.
The 2D outlook of graphene and similar layers has initiated a number theoretical considerations electronic structure that are both interesting exciting, but applying these ideas to real layered systems, in terms model system, must be done with extreme care. In the present review, we will discuss applicability concept examples peculiarities structures interactions particular systems: (i) Dirac points cones graphene; (ii) van der Waals interaction between MoS2 monolayers; (iii) issue screening...
A polar Cr2O3(0001) surface is prepared as an epitaxial film on a Cr(110) substrate. The thick enough to represent the bulk surface. Applying variety of sensitive techniques [thermal desorption spectroscopy (TDS), reflection absorption infrared (RAIRS), electron energy loss (EELS) and photoelectron (PES)] we have studied adsorption molecular oxygen, ethene sodium.
The electronic structure of strained and unstrained Gd(0001) surfaces has been studied both theoretically experimentally with spin-polarized photoemission spectroscopy inverse spectroscopy. Good agreement between calculated surface bands surface-induced features the spectra provides basis for a more detailed explanation origin than was previously possible. It found that observed relaxation expansively in-plane crystal lattice constant, on Mo(112), significantly affects surface.
High quality films of EuO and Eu${}_{0.96}$Gd${}_{0.04}$O were grown on $p$-type Si(100) via pulsed laser deposition. X-ray-diffraction results show that the addition Gd changes growth texture from [001] to [111]. Angular-resolved photoemission spectroscopy reveals electron pockets around $X$ points in Gd-doped EuO, indicating band gap is indirect. Combined inverse measurements an apparent transition $n$-type behavior, which likely due bending near polar (111) surface.
Structures of oxygen layers on the Mo(110) surface and desorption kinetics have been investigated by means density-functional theory generalized gradient approximation calculations Monte Carlo simulations. It has found that triply coordinated hollow sites are favorable for adatoms. All energies lateral interactions, used in simulations formation structures, to be positive, which neither trio interactions nor explicit attraction between adatoms is needed explain...
Recent photoemission and inverse results for the Mo(112) surface are discussed in framework of calculated band structure. For surface, main features combine contributions from both bulk. Except those photon energies near to excitations bulk multipole plasmons, comparison structure, along k points normal shows a good agreement with spectra position critical points. The dominant states at $\overline{\ensuremath{\Gamma}}$ found have ${a}_{1}$ symmetry, while...
A comprehensive examination of the Fermi surface Mo(112) is presented. The contours for surface, obtained by density functional theory calculations, agree well with direct observations via angle-resolved photoemission spectroscopy and indicate existence flattened segments in perpendicular to direction atomic furrows. Both calculation experiment significant weight these states. Such at can give rise long-range charge waves (CDW) indirect lateral interactions, especially case adsorption...
Electronic band structures and phonon bands of bulk, bilayer monolayer MoS 2 are studied by DFT GW methods discussed in the framework applicability 2D model for layered systems. The is found to be a direct gap semiconductor with top valence bottom conduction at K-point. For bulk , bandgap, estimated within GW, agrees indirect bandgap obtained experiment. However, monolayer, GW-derived exceeds energy photoluminescence line ~0.9 eV. In contrast, LDA value (1.84 eV) consistent position as well...
A lattice-stiffening transition is observed near 230 K in corrugated 'chain like' gadolinium structures formed on Mo(112) and W(112). This evident from the change effective Debye temperature. Below temperature of overlayer lattice has much higher than that for temperatures (for quasi-one-dimensional Gd sub-monolayer or coverage overlayers). From model studies, lateral dipole–dipole indirect interactions as well interaction between adatoms substrate play an important role this transition.