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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 ...
Tendencies in abo3 perovskite and srf2, baf2 and caf2 bulk and surface f‐center ab initio computations at high symmetry cubic structure
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface F‐center at ABO3 perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining ...
Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
(MDPI, 2022)
We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In ...
Study of β-Ga2O3 Ceramics Synthesized under Powerful Electron Beam
(MDPI, 2023)
The synthesis of β-Ga2O3 ceramic was achieved using high-energy electron beams for the first time. The irradiation of gallium oxide powder in a copper crucible using a 1.4 MeV electron beam resulted in a monolithic ceramic ...