NNC RK Bulletin

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A THEORETICAL STUDY FROM FIRST PRINCIPLES OF THE MODIFICATION OF BARIUM TITANATE BY CARBON
(2025-07-14)
B. M. Satanova
;
Fatima U. Abuova
;
Eugene A. Kotomin
;
Aisulu U. Abuova
;
S. A. Nurkenov
Structures based on atomic thin carbon and created by combining two or more graphene-like materials with alternating oxide perovskites change the properties of the source materials and a material with new hybrid properties is formed, which in turn will be a prerequisite for the design of Functional Materials and nanostructures. Strong covalent bonds provide the surface stability of 2D crystals, and the connection between the different layers is mediated by Van der Waalst interaction. Heterostructures based on carbon materials and nanostructured ferroelectric perovskites, including barium titanate, ferromagnetic (La2/3Sr1/3MnO3, SrRuO3), alternating metal oxides are promising for the development of new multifunctional materials for memory cells, quantum computer elements, Li-ion battery anodes, photocatalysts, supercapacitors, transistors, sensor materials, solar cells, fuel cells, electrochromic devices. The paper examines the influence of the density functional theory method on the structural and energy properties of the carbon mixture on the surface of BaTiO3, which is theoretically important for catalytic purposes, in combination with the pseudopotential method of plane-waves in basis. Based on the theory of density functionality, the process of adsorption of barium titanate as a result of modification with carbon atoms with a gradual increase in concentration on a TiO2 – terminating (001) surface, pure and doped with carbon atoms, was studied. The most effective locations on the TiO2 – terminating (001) surface were the “top Ti” locations, and the state density was determined when the concentration of carbon was increased in the order of the graphene structure from 0.125 to 0.75 in the distribution of each TiO2, and the width of the Forbidden Zone was reduced by 0.27−2 eV compared to the pure surface for the considered structures. The adsorption energy was −0.5 eV for atomic oxygen adsorbed near the energy efficient location defined for carbon on a clean surface, and −2.12 eV for Molecular. For atomic oxygen adsorbed on a carbon −doped surface, the adsorption energy was reduced by −0.2 eV, and for Molecular − by −0.4 eV.
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AB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO3 (111) SURFACE COMBINED WITH GRAPHENE FILMS
(2023-12-29)
B. M. Satanova
;
G. A. Kaptagay
;
A. P. Zharkymbekova
;
Fatima U. Abuova
;
Aisulu U. Abuova
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).
Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1
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«AB-INITIO CALCULATIONS OF RHOMBOHEDRAL BaTiO3 (111) SURFACE COMBINED WITH GRAPHENE FILMS»
(2024-09-30)
B. M. Satanova
;
G. A. Kaptagay
;
A. P. Zharkymbekova
;
Fatima U. Abuova
;
Aisulu U. Abuova
.
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Erratum to: «OPTICAL PROPERTIES OF LOW-DIMENSIONAL SYSTEMS: METHODS OF THEORETICAL STUDY OF 2D MATERIALS»
(2024-09-30)
G. A. Kaptagay
;
B. M. Satanova
;
Fatima U. Abuova
;
N. O. Koilyk
;
Aisulu U. Abuova
.

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