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Distinctive features of diffusion-controlled radiation defect recombination in stoichiometric magnesium aluminate spinel single crystals and transparent polycrystalline ceramics
(2020)
MgAl2O4 spinel is important optical material for harsh radiation environment and other important applications. The kinetics of thermal annealing of the basic electron (F, F+) and hole (V) centers in stoichiometric MgAl2O4 ...
First-principles comparative study of perfect and defective CsPbX3 (X = Br, I) crystals
(Royal Society of Chemistry, 2020)
First principles Density Functional Theory (DFT) hybrid functional PBESOL0 calculations of the atomic and electronic structure of perfect CsPbI3, CsPbBr3 and CsPbCl3 crystals, as well as defective CsPbI3 and CsPbBr3 crystals ...
First principles calculations of oxygen reduction reaction at fuel cell cathodes
(Elsevier B.V., 2020)
The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials ...
Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δPerovskites Studied by Density Functional Theory
(American Chemical Society, 2020)
Protonic-electronic mixed-conducting perovskites are relevant as cathode materials for protonic ceramic fuel cells (PCFCs). In the present study, the relation between the electronic structure and the thermodynamics of ...
Ab initio calculations of pure and Co+2-doped MgF2 crystals
(Elsevier B.V., 2020)
Ab initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d7) ions substituting for Mg is in the high spin ...
Peculiarities of the diffusion-controlled radiation defect accumulation kinetics under high fluencies
(Elsevier B.V., 2020)
Theory is developed for kinetics of the diffusion-controlled radiation defect accumulation in crystalline solids under high fluencies taking into account recently observed correlation between the defect diffusion energy ...
Low temperature structural transformations on the (001) surface of SrTiO 3 single crystals
(American Institute of Physics, 2020)
The smooth (001) surfaces of SrTiO3 (STO) single crystals were investigated by the reflection high-energy electron diffraction method in the temperature range from 5.5 to 300 K. The Raman scattering confirmed the high ...
Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4
(Elsevier B.V., 2020)
We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. ...
First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)
The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ...
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
(Nature Research, 2020)
A single radiation-induced superoxide ion O2- has been observed for the first time in metal oxides. This structural defect has been revealed in fast-neutron-irradiated (6.9×1018n/cm2) corundum (α-Al2O3) single crystals ...