Ab Initio Computations of O and AO as well as ReO<sub>2</sub>, WO<sub>2</sub> and BO<sub>2</sub>-Terminated ReO<sub>3</sub>, WO<sub>3</sub>, BaTiO<sub>3</sub>, SrTiO<sub>3</sub> and BaZrO<sub>3</sub> (001) Surfaces

Ab Initio Computations of O and AO as well as ReO<sub>2</sub>, WO<sub>2</sub> and BO<sub>2</sub>-Terminated ReO<sub>3</sub>, WO<sub>3</sub>, BaTiO<sub>3</sub>, SrTiO<sub>3</sub> and BaZrO<sub>3</sub> (001) Surfaces

We present and discuss the results of surface relaxation and rumpling computations for ReO<sub>3</sub>, WO<sub>3</sub>, SrTiO<sub>3</sub>, BaTiO<sub>3</sub> and BaZrO<sub>3</sub> (001) surfaces employing a hybrid B3LYP or B3PW description o...

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Bibliographic Details
Main Authors: Roberts I. Eglitis, Juris Purans, Anatoli I. Popov, Dmitry Bocharov, Anastasiia Chekhovska, Ran Jia
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Symmetry
Subjects:
ab initio methods
(001) surfaces
ReO<sub>3</sub>
WO<sub>3</sub>
BaTiO<sub>3</sub>
SrTiO<sub>3</sub>
Online Access:https://www.mdpi.com/2073-8994/14/5/1050

Internet

https://www.mdpi.com/2073-8994/14/5/1050

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