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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 ...
First-Principles Modelling of N-Doped Co3O4
(Sciendo, 2018)
N-doped Co3O4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of NO atoms were modelled. Mutual interaction of the dopant atoms was analysed with ...
Kinetic Monte Carlo modeling of Y2O3 nano-cluster formation in radiation resistant matrices
(Elsevier B.V., 2018)
As known, Y2O3 nano-clusters considerably increase radiation resistance of reactor construction materials. To model the nano-cluster formation kinetics, we propose the simplest possible mathematical model and perform kinetic ...
Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes
(Royal Society of Chemistry, 2018)
The results of first principles calculations of oxygen vacancy and oxygen adsorbate concentrations are analyzed and compared for the polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 fuel cell cathode 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 ...
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
(ACS Publications, 2017)
An enhancement of the piezoelectric properties of lead-free materials, which allow conversion of mechanical energy into electricity, is a task of great importance and interest. Results of first-principles calculations of ...
Thermodynamic stability of non-stoichiometric SrFeO 3-δ : a hybrid DFT study
(Royal Society of Chemistry, 2019)
SrFeO3-δ is mixed ionic-electronic conductor with complex magnetic structure which reveals also colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and ...
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
(Royal Society of Chemistry, 2017)
In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...