Comparative Ab Initio Calculations of ReO<sub>3</sub>, SrZrO<sub>3</sub>, BaZrO<sub>3</sub>, PbZrO<sub>3</sub> and CaZrO<sub>3</sub> (001) Surfaces

We performed, for first time, ab initio calculations for the ReO<sub>2</sub>-terminated ReO<sub>3</sub> (001) surface and analyzed systematic trends in the ReO<sub>3</sub>, SrZrO<sub>3</sub>, BaZrO<sub>3</sub>, PbZrO<sub>3</sub>...

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Main Authors: Roberts I. Eglitis, Juris Purans, Jevgenijs Gabrusenoks, Anatoli I. Popov, Ran Jia
Formáid: Artigo
Teanga:Inglês
Foilsithe: MDPI AG 2020-08-01
Sraith:Crystals
Ábhair:
ab initio methods
ABO<sub>3</sub> perovskites
ReO<sub>3</sub>
(001) surface
B3PW
B3LYP
Rochtain Ar Líne:https://www.mdpi.com/2073-4352/10/9/745
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