nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2023-4-91-97nuc-595Research ArticleСтатьиРАСЧЕТЫ AB-INITIO РОМБОЭДРИЧЕСКОЙ ПОВЕРХНОСТИ BaTiO3 (111), КОМБИНИРОВАННОЙ С ГРАФЕНОВЫМИ ПЛЕНКАМИAB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO3 (111) SURFACE COMBINED WITH GRAPHENE FILMSСатановаБ. М.SatanovaB. M.

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clever_s.balzhan@mail.ruКаптагайГ. А.KaptagayG. A.ЖаркымбековаА. П.ZharkymbekovaA. P.АбуоваФ. У.AbuovaF. U.АбуоваА. У.AbuovaA. U.АсылбаевР. Н.AssylbayevR. N.КойлыкН. О.KoylykN. O.ТугелбаеваК. Т.TugelbayevaK. T.Евразийский национальный университет им. Л. Н. ГумилеваКазахстанL. N. Gumilyov Eurasian National UniversityKazakhstanКазахский национальный женский педагогический университетКазахстанKazakh National Women's teacher training UniversityKazakhstanПавлодарский педагогический университет им. МаргуланаКазахстанPavlodar Pedagogical University named after MargulanKazakhstan202329122023049197Copyright © Сатанова Б.М., Каптагай Г.А., Жаркымбекова А.П., Абуова Ф.У., Абуова А.У., Асылбаев Р.Н., Койлык Н.О., Тугелбаева К.Т., 20242024Сатанова Б.М., Каптагай Г.А., Жаркымбекова А.П., Абуова Ф.У., Абуова А.У., Асылбаев Р.Н., Койлык Н.О., Тугелбаева К.Т.Satanova B.M., Kaptagay G.A., Zharkymbekova A.P., Abuova F.U., Abuova A.U., Assylbayev R.N., Koylyk N.O., Tugelbayeva K.T.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://journals.nnc.kz/jour/article/view/595

Тонкие пленки перовскитных ферроэлектриков ABO3 важны для многих промышленных применений, то есть для ячеек памяти большой емкости, катализа, оптических волноводов, интегральной оптики. Применение BaTiO3 для указанных отраслей и изделий обусловлено большим разнообразием его поверхностной структуры и, соответственно, электронных и химических свойств. Расчеты характеристик поверхности BaTiO3 из первых принципов полезны для понимания процессов, которые играют решающую роль, таких как химия поверхностных реакций, поверхностные явления и адсорбционные поверхности. В этом исследовании рассматривались теоретические расчеты относительно релаксированных атомных структур поверхности BaTiO3 (111).

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).

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The authors declare that there are no conflicts of interest present.