A5022459875- Heusler alloys: electronic and magnetic properties
- Electronic and Structural Properties of Oxides
- Magnetic Properties and Applications
- MXene and MAX Phase Materials
- Intermetallics and Advanced Alloy Properties
- Microstructure and Mechanical Properties of Steels
- Magnetic and transport properties of perovskites and related materials
- Ferroelectric and Piezoelectric Materials
- Magnetic Properties of Alloys
- Electrocatalysts for Energy Conversion
- Material Properties and Applications
- X-ray Diffraction in Crystallography
- Magnetic properties of thin films
- Advanced Thermoelectric Materials and Devices
- Advanced Photocatalysis Techniques
- 2D Materials and Applications
- Perovskite Materials and Applications
- TiO2 Photocatalysis and Solar Cells
- Thermodynamic and Structural Properties of Metals and Alloys
- Catalytic Processes in Materials Science
- Metal and Thin Film Mechanics
- Induction Heating and Inverter Technology
- Military Technology and Strategies
- Transition Metal Oxide Nanomaterials
- Advanced Welding Techniques Analysis
L. N. Gumilyov Eurasian National University
2014-2025
This research investigates the structural, electronic, mechanical, and vibrational properties of double half-Heusler compounds with generic formula Ti2Pt2ZSb (Z = Al, Ga, In) using density functional theory calculations. The generalized gradient approximation within Perdew-Burke-Ernzerhof was employed for structural optimization hybrid HSE06 electronic properties. Our results demonstrate that these are energetically favorable, dynamically mechanically stable. Electronic structure...
The optical properties of the tetragonal phase BaTiO 3 have been studied using density functional methods, applying generalized gradient approximation at room temperature and a hybrid for static lattice analysis.
This research aimed to explore the structural, electronic, mechanical, and vibrational properties of double half Heusler compounds with generic formula Ti2Pt2ZSb (Z = Al, Ga, In), using density functional theory calculations. The generalized gradient approximation within PBE was employed for structural relaxation calculations mechanical thermal conductivity, while hybrid HSE06 electronic properties. Our results demonstrate that these are energetically favorable dynamically mechanically...
Photoinduced splitting of water using photocatalysts in the form nanoparticles is a promising and simple way to produce environmentally friendly hydrogen. In this paper, we investigate potential modified barium titanate (BaTiO 3 ), an inexpensive perovskite oxide obtained from precursors widely distributed on earth, develop effective electrocatalysts for oxidation first-principles calculations. It has been shown that BaTiO (001) surface terminated with TiO 2 more terms its use as catalyst....
In this article, the electronic and magnetic properties of half-Heusler alloys CrNiZ (Z = Sb, Sn) were investigated by a quantum chemical method based on density functional theory (DFT). Generalized gradient approximations (GGA) meta-GGA exchange-correlation functionals (SCAN) used in calculations. According to results obtained, it was found that while CrNiSb alloy exhibits half-metallic character, CrNiSn has metallic character. The Meta-GGA chosen as for more accurate description structure...
In the present work, we investigate potential of modified barium titanate (BaTiO3), an inexpensive perovskite oxide derived from earth-abundant precursors, for developing efficient water oxidation electrocatalysts using first-principles calculations. Based on our calculations, Rh doping is a way making BaTiO3 absorb more light and have less overpotential needed to oxidize. It has been shown that TiO2-terminated (001) surface promising point view its use as catalyst. expands spectrum absorbed...
The advancement of effective, durable, and economically viable photocatalytic systems aimed at solar-driven water splitting into hydrogen oxygen represents a strategically vital pathway for future fuel chemical production from renewable sources. Water is promising strategy the sustainable addressing global energy environmental crisis. However, large-scale application this method limited by low efficiency high cost solar systems. search economical, efficient, stable photocatalysts crucial in...
First-principles calculations of the stability, electronic, and magnetic properties full-Heusler compound V2FeSi Fe2VSi in regular (L21) inverse (XA) structures have been performed using density functional theory within an SCAN meta-GGA functional. It is found that XA crystal lattice energetically more favorable for V2FeSi, while forms L21 structure. In both cases, electronic structure stable modifications corresponds to half-metallic ferrimagnets. Magnetic obey Slater–Pauling rule. All...
Spin-resolved charge transfer dynamics at the interface of a Co(NH3)2-doped (001) anatase TiO2 nanowire and liquid water calculations based on density functional theory matrix formalism are considered. Three models with same stoichiometry but different electronic structure explored. While one model had no change to electron count spin (neutral model), other two were assigned 2+, in doublet quartet configuration. Co2+ is most probable state for dopant all Co acts as an acceptor. The optical...
Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case L21 (space group Fm3¯m), L21b (L21 structure with partial disordering between Co Mn atoms) XA F4¯3m) structures. It was found that is more stable at low V concentrations, while energetically favorable high concentrations. A transition from to ordering occurs near which qualitatively agrees experimental results. Comparison energies...
In this scientific work, we conducted a comprehensive study of yttrium aluminum garnet using computer modeling methods. Our efforts are focused on the precise analysis elastic properties, development equations state, as well detailed crystal and band structures. We mechanical parameters material, such modulus elasticity Poisson's ratio, modern computational Virtual methods allow us to in detail characteristics material. The main focus is creation verification models that accurately reflect...
Barium titanate is one of the most studied perovskite materials due to its substitution ability at both nodes crystal lattice, high dielectric constant, and stability. It has many outstanding characteristics, especially ferroelectric properties, which can be improved by alloying, making this material suitable for a wide range applications. In paper, effect Rh doping on structural, optical properties electronic density states compound investigated. According our calculations, method that...
.
Based on density functional theory and the crystal structure prediction methods, USPEX AIRSS, stable intermediate compounds in Ni-X (X = B, C, N) systems their structures were determined pressure range of 0-400 GPa. It was found that Ni-B system, addition to known ambient-pressure phases, new nickel boride, Ni2B3-Immm, stabilizes above 202 In Ni-C Ni3C-Pnma shown be only carbide which 53 Ni-N four Ni6N-R3̄, Ni3N-Cmcm, Ni7N3-Pbca, NiN2-Pa3̄, predicted. For predicted phases enriched by a...
Thin films of ABO 3 perovskite ferroelectrics are important for many industrial applications, i.e., high-capacity memory cells, catalysis, optical waveguides, and integrated optics. The use BaTiO these industries products is due to the variety its surface structure and, accordingly, electronic chemical properties. Calculations characteristics from first principles useful understanding processes that play a crucial role, such as reaction chemistry, phenomena, adsorption surfaces. This study...