169 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of LatviaLV37 papers
- Osnabrück UniversityDE5 papers
- Aarhus UniversityDK4 papers
- Joint Research CentreNL3 papers
- St Petersburg UniversityRU3 papers
- Technical University of MunichDE3 papers
- University of Notre DameUS3 papers
- Uniwersytet Komisji Edukacji Narodowej w KrakowiePL3 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- European CommissionBE2 papers
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech RepublicCZ2 papers
- Institute of Nuclear Physics, Polish Academy of SciencesPL2 papers
29 papers · 1 filter
Substrate-controlled epitaxial-like growth of photochromic yttrium oxyhydride thin films
M. Zubkins, E. Strods, E. Letko +7
Yttrium oxyhydride (YHO) thin films are synthesised by reactive magnetron sputtering of \b{eta}-YHx precursor films onto single-crystalline yttria-stabilised zirconia (YSZ) (111) a…
Hydrogen partial pressure as a key parameter in the reactive sputtering of photochromic YHO thin films
E. Strods, M. Zubkins, E. Letko +3
Oxygen-containing yttrium hydride (YHO) thin films were synthesised by reactive magnetron sputtering over a wide range of hydrogen-to-argon gas flow ratios (H2/Ar) during yttrium h…
In situ study of zinc peroxide decomposition to zinc oxide by X-ray absorption spectroscopy and reverse Monte-Carlo simulations
Alexei Kuzmin, Inga Pudza, Konstantin Klementiev
The Zn K-edge X-ray absorption spectroscopy has been used to investigate in situ the decomposition of zinc peroxide (ZnO) to zinc oxide (ZnO). Principal component and linear co…
Ultraviolet luminescence of polycyclic aromatic hydrocarbons in partially consolidated sol-gel silica glasses
Linards Skuja, Madara Leimane, Ivita Bite +4
Photoluminescence (PL) and Raman spectra of sol-gel-derived silica glasses were studied in course of the consolidation of xerogel to dense glass. A number of ultraviolet PL bands i…
Validation of moment tensor potentials for fcc and bcc metals using EXAFS spectra
Alexander V. Shapeev, Dmitry Bocharov, Alexei Kuzmin
Machine-learning potentials for materials, namely the moment tensor potentials (MTPs), were validated using experimental EXAFS spectra for the first time. The MTPs for four metals…
High-pressure synthesis of boron-rich chalcogenides B12S and B12Se
Kirill A. Cherednichenko, Vladimir A. Mukhanov, Aleksandr Kalinko +1
Two boron-rich chalcogenides B12S and B12Se isostructural to α-rhombohedral boron were synthesized by chemical reaction of the elements at high-pressure - high-temperature conditio…
First-principles LCAO study of the low and room temperature phases of CdPS
A. Kuzmin
The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculat…
X-ray absorption and Raman spectroscopy studies of tungstates solid solutions ZncNi1-cWO4 (c=0.0-1.0)
G. Bakradze, A. Kalinko, A. Kuzmin
The influence of thermal disorder and static distortions on the local structure in microcrystalline solid solutions of tungstates ZncNi1-cWO4 with c=0.0-1.0 was investigated using…
Origin of pressure-induced insulator-to-metal transition in the van der Waals compound FePS3 from first-principles calculations
R. A. Evarestov, A. Kuzmin
Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) using first-principles calculations within the period…
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
A. Kuzmin, J. Timoshenko, A. Kalinko +2
The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine stru…
Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se)
Kirill A. Cherednichenko, Vladimir A. Mukhanov, Zhenhai Wang +4
New boron-rich sulfide B6S and selenide B6Se have been discovered from high pressure - high temperature synthesis combined with ab initio evolutionary crystal structure prediction,…
Au nanowire junction breakup through surface atom diffusion
Simon Vigonski, Ville Jansson, Sergei Vlassov +6
Metallic nanowires are known to break into shorter fragments due to the Rayleigh instability mechanism. This process is strongly accelerated at elevated temperatures and can comple…
Including atomic vibrations in XANES calculations: polarization-dependent damping of the fine structure at the Cu K edge of (creat)CuCl
Ondrej Sipr, Jiri Vackar, Alexei Kuzmin
Atomic vibrations are usually not taken into account when analyzing x-ray absorption near edge structure (XANES) spectra. One of the reasons is that including the vibrations in a f…
Dielectric properties of PLZT-x/65/35 (2 \leqslant x \leqslant 13) under mechanical stress, electric field and temperature loading
K. Pytel, J. Suchanicz, M. Livinsh +1
We investigated the effect of uniaxial pressure (0-1000 bars) applied parallely to the ac electric field on dielectric properties of PLZT-x/65/35 (2 \leqslant x \leqslant 13) ceram…
Laser scribing on HOPG for graphene stamp printing on silicon wafer
Jelena Butikova, Boris Polyakov, Lauris Dimitrocenko +2
Highly oriented pyrolytic graphite (HOPG) was scribed by pulsed laser beam to produce square patterns. Patterning of HOPG surface facilitates the detachment of graphene layers duri…
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
D. Bocharov, D. Gryaznov, Yu. F. Zhukovskii +1
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration,…
Low Temperature Measurements by Infrared Spectroscopy in CoFeO Ceramic
Renata Bujakiewicz-Korońska, Łukasz Hetmańczyk, Barbara Garbarz-Glos +4
In this paper results of new far-infrared and middle-infrared measurements (wavenumber range of 4000cm-1 - 100cm-1) in the range of the temperature from 300K to 8K of the CoFe2O4 c…
Phonon Calculations in Cubic and Tetragonal Phases of SrTiO3: a Comparative LCAO and Plane Wave Study
Robert A. Evarestov, Evgeny Blokhin, Denis Gryaznov +2
The atomic, electronic structure and phonon frequencies have been calculated in a cubic and low-temperature tetragonal SrTiO3 phases at the ab initio level. We demonstrate that the…
Hybrid density functional theory calculations on phonons in LaCoO3
Denis Gryaznov, Robert A. Evarestov, Joachim Maier
Phonon frequencies at Gamma-point in non-magnetic rhombohedral phase of LaCoO3 were calculated using density functional theory (DFT) with hybrid exchange correlation functional PBE…
Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and subsurface vacancies
Dmitry Bocharov, Denis Gryaznov, Yuri F. Zhukovskii +1
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the correspo…
DFT calculations of point defects on UN(001) surface
Dmitry Bocharov, Denis Gryaznov, Yuri F. Zhukovskii +1
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both…
Density functional theory calculations on magnetic properties of actinide compounds
Denis Gryaznov, Eugene Heifets, David Sedmidubsky
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density function…
Helium Behavior in Oxide Nuclear Fuels: First Principles Modeling
D. Gryaznov, S. Rashkeev, E. A. Kotomin +2
UO2 and (U,Pu)O2 solid solutions (the so-called MOX) nowadays are used as commercial nuclear fuels in many countries. One of the safety issues during the storage of these fuels is…
Ab initio DFT+U study of He atom incorporation into UO2 crystals
Denis Gryaznov, Eugene Heifets, Eugene Kotomin
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk…