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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. ...
Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations
(Institute of Physics Publishing, 2018)
Large scale ab-initio calculations are carried out to study the charge state transition levels of nitrogen and phosphorus impurity defects in zinc oxide crystals using the DFT-LCAO approximation as implemented into the ...
Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity
(Institute of Physics Publishing, 2018)
We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and ...
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 ...
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
(American Chemical Society, 2019)
The results of experimental and theoretical ab initio study of structural and piezoelectric properties of (Ba,Sr)TiO3 perovskite solid solutions are discussed and compared. Experimentally, plate-like (Ba,Sr)TiO3 particles ...
First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4
(Wiley-VCH Verlag, 2018)
Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions Oi. Thus, the study of ...