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AB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO3 (111) SURFACE COMBINED WITH GRAPHENE FILMS

Автор(ы)
B. M. Satanova
A. P. Zharkymbekova
Fatima U. Abuova
Aisulu U. Abuova
Ruslan Assylbayev
Дата публикации
29 декабря 2023 г.
Тип
journal article
Журнал
Выпуск
4
Первая страница
91
Последняя страница
97
DOI
ISSN
1729-7516
Аннотация
Thin films of ABO3 perovskite ferroelectrics are important for many industrial applications, i.e., high-capacity memory cells, catalysis, optical waveguides, and integrated optics. The use of BaTiO3 for these industries and products is due to the variety of its surface structure and, accordingly, its electronic and chemical properties. Calculations of the surface characteristics of BaTiO3 from the first principles are useful for understanding processes that play a crucial role, such as surface reaction chemistry, surface phenomena, and adsorption surfaces. This study examined theoretical calculations related to the relaxed atomic structures of the surface of BaTiO3 (111).
Темы

barium titanate

rhombohedral perovski...

(111) surface

graphene

perovskite ferroelect...

surface relaxation

surface structure

adsorption

thin films

electronic properties...

Области науки (FoS)

Materials Science

Materials Chemistry

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Название

W4391408365.pdf

Описание
Полный текст в открытом доступе, лицензия cc-by; источник: https://journals.nnc.kz/jour/article/download/595/443
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1,27 MB

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