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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. ...
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
(MDPI, 2022)
We performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) heterostructures. According to our hybrid-DFT ...