Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "Ab initio calculations"
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Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
(MDPI, 2021)We performed, to the best of our knowledge, the world’s first first-principles calculations for the WO2-terminated cubic WO3 (001) surface and analyzed the systematic trends in the WO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 ... -
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 (0 0 1) surface ab initio calculations of ABO3 perovskites
(Elsevier B.V., 2018)By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (0 0 1) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, ...