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Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals
(Sciendo, 2021)
Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation ...
Study of phase composition, photocatalytic activity, and photoluminescence of TiO2 with Eu additive produced by the extraction-pyrolytic method
(Elsevier, 2021)
Due to the unique properties and wide array of applications of nanocrystalline materials based on titanium dioxide, the study of new synthesis approaches remains relevant. In this study, within the framework of the ...
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host ...
Vacancy defects in Ga2O3: First-principles calculations of electronic structure
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2 O3 crystals. Hybrid exchange– correlation functional B3LYP within the ...
Study of the Effect of Two Phases in Li4SiO4–Li2SiO3 Ceramics on the Strength and Thermophysical Parameters
(MDPI, 2022)
The paper studies the effect of Li2SiO3/Li4SiO4 phase formation in lithium-containing ceramics on the strength and thermophysical characteristics of lithium-containing ceramics, which have great prospects for use as blanket ...
Chlorine Adsorption on TiO2(110)/Water Interface: Nonadiabatic Molecular Dynamics Simulations for Photocatalytic Water Splitting
(MDPI, 2023)
Chloride is one of the most abundant ions in sea water, which is more available than fresh water. Due to lack of H2O adsorbate states near the valence band maximum (VBM) edge, the difficulty of water dissociation incidents ...
Study of the structural and morphological characteristics of the CdxTeyOz nanocomposite obtained on the surface of the CdS/ZnO heterostructure by the SILAR method
(Springer, 2023)
CdxTeyOz nanocomposite films were grown by the SILAR method on the CdS/ZnO surface during cyclic processing in precursor solutions followed by removal of excess reagent from the surface of the substrate by washing in ...
Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
(MDPI, 2024)
The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron ...