AB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO<sub>3</sub> (111) SURFACE COMBINED WITH GRAPHENE FILMS-Reference-Cited by-同舟云学术

AB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO<sub>3</sub> (111) SURFACE COMBINED WITH GRAPHENE FILMS

Published:2023-12-29 Issue:4 Volume: Page:91-97
ISSN:1729-7885
Container-title:NNC RK Bulletin
language:
Short-container-title:jour

Author:

Satanova B. M.¹,Kaptagay G. A.²,Zharkymbekova A. P.¹,Abuova F. U.¹,Abuova A. U.¹,Assylbayev R. N.³,Koylyk N. O.²,Tugelbayeva K. T.²

Affiliation:

1. L. N. Gumilyov Eurasian National University

2. Kazakh National Women's teacher training University

3. Pavlodar Pedagogical University named after Margulan

Abstract

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).

Publisher

Republican State Enterprise "National Nuclear Center of the Republic of Kazakhstan"

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