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Comparative ab initio calculations of reo3, srzro3, bazro3, pbzro3 and cazro3 (001) surfaces
(MDPI AG, 2020)
We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. ...
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 ...
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 ...