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First principles hybrid Hartree–Fock–DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
(American Institute of Physics, 2020)
We report the results of ab initio calculations and analysis of systematic trends for the F centers in the bulk and on the (001) surface in oxide perovskites, such as BaTiO3, SrTiO3, SrZrO3, and PbZrO3, with a corresponding ...
Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations
(World Scientific Publishing, 2019)
The paper presents and discusses the results of performed calculations for YAlO3 (111) surfaces using a hybrid B3LYP description of exchange and correlation. Calculation results for SrTiO3, BaTiO3 and BaZrO3 (111) as well ...
Low-temperature studies of Cr3+ ions in natural and neutron-irradiated Mg-Al spinel
(American Institute of Physics, 2020)
Original results on the EPR and photoluminescence Cr3+ ions in natural magnesium aluminum spinel (MgAl2O4) are presented. The photoluminescence spectra of Cr3+ ions in natural MgAl2O4 have been measured before and after ...
Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites
(Springer, 2020)
By means of the CRYSTAL computer program package, first-principles calculations of polar ZrO-, Ca- and O-terminated CaZrO3 (011) surfaces were performed. Our calculation results for polar CaZrO3 (011) surfaces are compared ...
Computer Simulation of the Electric Transport Properties of the FeSe Monolayer
(Walter de Gruyter, 2020)
The paper deals with the model research of electric transport characteristics of stressed and non-stressed FeSe monolayers. Transmission spectra, current-voltage characteristic (CVC) and differential conductivity spectra ...