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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 ...
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 ...
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 ...
Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study
(Royal Society of Chemistry, 2017)
BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ...
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 ...
First principles calculations on CeO2 doped with Tb3+ ions
(Elsevier B.V., 2019)
The atomic and electronic structure of CeO2 doped with Tb has been calculated from first principles with inclusion of strong correlation effects on the basis of Hubbard model (DFT + U). The two values of Hubbard U-parameter ...
First-principles calculations of oxygen interstitials in corundum: A site symmetry approach
(Royal Society of Chemistry, 2017)
Using site symmetry analysis, four possible positions of interstitial oxygen atoms in the α-Al2O3 hexagonal structure have been identified and studied. First principles hybrid functional calculations of the relevant atomic ...