Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

In this study, we review our first-principles simulations for STO/BTO, STO/PTO, and SZO/PZO (001) heterostructures. Specifically, we report ab initio B3PW calculations for STO/BTO, STO/PTO, and SZO/PZO (001) interfaces, considering non-stoichiometric heterostructures in the process. Our ab initio B3...

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Bibliographic Details
Main Authors: Roberts I. Eglitis, Dmitry Bocharov, Sergey Piskunov, Ran Jia
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:Crystals
Subjects:
STO/BTO (001) interface
STO/PTO (001) heterostructure
SZO/PZO (001) interface
Γ-Γ band gap
B-O bond covalency
Online Access:https://www.mdpi.com/2073-4352/13/5/799

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https://www.mdpi.com/2073-4352/13/5/799

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