Search
Now showing items 1-8 of 8
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 ...
Unraveling the Structure and Properties of Layered and Mixed ReO3–WO3 Thin Films Deposited by Reactive DC Magnetron Sputtering
(American Chemical Society, 2022)
Tungsten trioxide (WO3) is a well-known electrochromic material with a wide band gap, while rhenium trioxide (ReO3) is a “covalent metal” with an electrical conductivity comparable to that of pure metals. Since both WO3 ...
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 ...
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
(MDPI, 2022)
We performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) heterostructures. According to our hybrid-DFT ...
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 ...
Reactive pulsed direct current magnetron sputtering deposition of semiconducting yttrium oxide thin film in ultralow oxygen atmosphere: A spectroscopic and structural investigation of growth dynamics
(Elsevier, 2023)
An experimental investigation was conducted to explore spectroscopic and structural characterization of semiconducting yttrium oxide thin film deposited at 623 K (±5K) utilizing reactive pulsed direct current magnetron ...
A stability study of transparent conducting WO3/Cu/WO3 coatings with antimicrobial properties
(Elsevier, 2023)
WO3/Cu/WO3 coatings are transparent electrodes, but conductivity and transmittance have been observed to decrease with time. This paper reports the improved stability of WO3/Cu/WO3 coatings deposited by magnetron sputtering ...