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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 ...