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Systematic Trends in Hybrid-DFT Computations of BaTiO<sub>3</sub>/SrTiO<sub>3</sub>, PbTiO<sub>3</sub>/SrTiO<sub>3</sub> and PbZrO<sub>3</sub>/SrZrO<sub>3</sub> (001) Hetero Structures

We performed predictive hybrid-DFT computations for PbTiO<sub>3</sub>, BaTiO<sub>3</sub>, SrTiO<sub>3</sub>, PbZrO<sub>3</sub> and SrZrO<sub>3</sub> (001) surfaces, as well as their BaTiO<sub>3</sub>/SrTiO<sub>3</sub>, PbTiO<sub>3</sub>/SrTiO<sub>3</sub> and PbZrO<sub>3</sub>/SrZrO<sub>3</sub> (001)...

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Autors principals: Roberts I. Eglitis, Sergei Piskunov, Anatoli I. Popov, Juris Purans, Dmitry Bocharov, Ran Jia
Format: Artigo
Idioma:Inglês
Publicat: MDPI AG 2022-11-01
Col·lecció:Condensed Matter
Matèries:
ABO<sub>3</sub> perovskites
(001)interfaces
BaTiO<sub>3</sub>/SrTiO<sub>3</sub>
PbTiO<sub>3</sub>/SrTiO<sub>3</sub>
SrZrO<sub>3</sub>/PbZrO<sub>3</sub>
Accés en línia:https://www.mdpi.com/2410-3896/7/4/70
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