Comparative Hybrid Hartree-Fock-DFT Calculations of WO<sub>2</sub>-Terminated Cubic WO<sub>3</sub> as Well as SrTiO<sub>3</sub>, BaTiO<sub>3</sub>, PbTiO<sub>3</sub> and CaTiO<sub>3</sub> (001) Surfaces

Comparative Hybrid Hartree-Fock-DFT Calculations of WO<sub>2</sub>-Terminated Cubic WO<sub>3</sub> as Well as SrTiO<sub>3</sub>, BaTiO<sub>3</sub>, PbTiO<sub>3</sub> and CaTiO<sub>3</sub> (001) Surfaces

We performed, to the best of our knowledge, the world’s first first-principles calculations for the WO<sub>2</sub>-terminated cubic WO<sub>3</sub> (001) surface and analyzed the systematic trends in the WO<sub>3</sub>, SrTiO<sub>3</sub>, BaTiO<sub&g...

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Bibliographic Details
Main Authors: R. I. Eglitis, Juris Purans, Ran Jia
Format: Article
Language:English
Published: MDPI AG 2021-04-01
Series:Crystals
Subjects:
Ab initio calculations
ABO<sub>3</sub> (001) surfaces
WO<sub>3</sub>
hybrid exchange–correlation functionals
Online Access:https://www.mdpi.com/2073-4352/11/4/455

Internet

https://www.mdpi.com/2073-4352/11/4/455

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