NNC RK Bulletin

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1729-7516

1729-7885

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Nuclear reactor physi...

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Публикации в журнале

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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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EFFECT OF Rh DOPING ON THE ACTIVITY OF THE OXYGEN RELEASE REACTION ON BaTiO3(001) SURFACES
(2025-04-01)
Aisulu U. Abuova
;
Ulzhan Zh. Tolegen
;
Fatima U. Abuova
;
Талгат Муратович Инербаев
;
S. A. Nurkenov
Photoinduced splitting of water using photocatalysts in the form of nanoparticles is a promising and simple way to produce environmentally friendly hydrogen. In this paper, we investigate the potential of modified barium titanate (BaTiO3), an inexpensive perovskite oxide obtained from precursors widely distributed on earth, to develop effective electrocatalysts for water oxidation using first-principles calculations. It has been shown that the BaTiO3(001) surface terminated with TiO2 is more promising in terms of its use as a catalyst. After replacing Ti with Rh, the dopant ion can take over part of the electron density from neighboring oxygen ions. As a result, during the oxidation reaction of water, rhodium ions can be in an intermediate oxidation state between 3+ and 4+. This affects the adsorption energy of the reaction intermediates on the surface of the catalyst, reducing the excess potential.
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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).
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AB-INITIO CALCULATIONS OF THE RHODIUM-DOPED (001) SURFACE OF THE RHOMBOHEDRAL PHASE BaTiO3
(2024-06-30)
Zh. Ye. Zakiyeva
;
Talgat M. Inerbaev
;
Aisulu U. Abuova
;
Fatima U. Abuova
;
N. A. Merali
The advancement of effective, durable, and economically viable photocatalytic systems aimed at solar-driven water splitting into hydrogen and oxygen represents a strategically vital pathway for future fuel and chemical production from renewable sources. Water splitting is a promising strategy for the sustainable production of renewable hydrogen and for addressing the global energy and environmental crisis. However, the large-scale application of this method is limited by the low efficiency and high cost of solar water splitting systems. The search for economical, efficient, and stable photocatalysts is crucial in the development of solar water splitting technologies. Perovskite-based photocatalysts have recently attracted considerable attention for use in solar water splitting processes due to their simple structure and flexible composition. BaTiO3 is a promising photocatalyst because of its adjustable electronic structure. Initially considered a poor photocatalyst due to its wide band gap, this material has become the focus of various strategies aimed at reducing the band gap. In this paper, we study the effect of Rh doping on the electronic structure of the (001) BaTiO3 perovskite surface. Theoretical results show that Rh atoms can occupy both sites simultaneously, or only Ti sites, or Ba sites. The electronic structure was modeled for two conditions. When Rh atoms occupy one Ba position and one Ti position, the electronic structure shows the presence of an acceptor level within the band gap above the Fermi level, effectively reducing the band gap of the material.
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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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EFFECT OF Rh-DOPING ON THE OPTICAL ABSORPTION OF THE (001) BaTiO3 SURFACE
(2024-06-30)
Zh. Ye. Zakiyeva
;
Talgat M. Inerbaev
;
Aisulu U. Abuova
;
Fatima U. Abuova
;
S. A. Nurkenov
Barium titanate is one of the most studied perovskite materials due to its substitution ability at both nodes of the crystal lattice, high dielectric constant, and stability. It has many outstanding characteristics, especially ferroelectric and dielectric properties, which can be improved by alloying, making this material suitable for a wide range of applications. In this paper, the effect of Rh doping on the structural, optical properties and electronic density of states of this compound is investigated. According to our calculations, Rh doping is a method that helps to increase the ability of BaTiO3 to absorb more light and reduce the excess potential required for water oxidation. Calculations of the electronic density of states were carried out using the hybrid functional HSE06. The analysis of optical properties was performed on the basis of matrix elements with a transient dipole moment. Studies have confirmed that the (001) BaTiO3 surface with terminated TiO2 has significant potential for use as a catalyst. Rh doping leads to an expansion of the spectrum of absorbed light over the entire visible range.
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ELECTRONIC STRUCTURE, MAGNETIC PROPERTIES AND STABILITY OF HEUSLER ALLOYS Mn2Co1−x VxZ (Z = Al, Ga)
(2020-12-30)
Fatima U. Abuova
;
Талгат Муратович Инербаев
;
Aisulu U. Abuova
;
G. A. Kaptagay
;
N. A. Merali
Two sets of Heusler alloys of the type Mn2Co1−xVxZ (Z = Al, Ga) were studied by computer simulation methods using density functional theory. Changes in the absolute value and direction of the lattice ions' magnetic moments are investigated depending on the chemical composition. Topological analysis of the charge distribution on the crystal lattice atoms is carried out to explain the results obtained. It is shown that changes in the magnetic properties are determined by the system's charge ions' states. The fundamental difference between Al- and Ga-containing alloys is Ga ions' ability, in contrast to Al ions, to change their charge state as the vanadium concentration increases, which gives an additional degree of freedom for modifying the electronic structure of the studied compounds.
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