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Evolution of free volumes in polycrystalline baga2o4 ceramics doped with eu3+ ions
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
BaGa2O4 ceramics doped with Eu3+ ions (1, 3 and 4 mol.%) were obtained by solid-phase sintering. The phase composition and microstructural features of ceramics were investigated using X-ray diffraction and scanning electron ...
Influence of "productive" Impurities (Cd, Na, O) on the Properties of the Cu2ZnSnS4Absorber of Model Solar Cells
(Walter de Gruyter, 2021)
Abstract
The study focuses on the optical properties of the CZTS multicomponent semiconductor absorber with 3 % "production"impurities of Cd, Na, O within the framework of the density functional theory using the generalized ...
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 ...
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 ...
Computer Simulation of the Electric Transport Properties of the FeSe Monolayer
(Walter de Gruyter, 2020)
The paper deals with the model research of electric transport characteristics of stressed and non-stressed FeSe monolayers. Transmission spectra, current-voltage characteristic (CVC) and differential conductivity spectra ...
Multimode Representation of the Magnetic Field for the Analysis of the Nonlinear Behavior of Solar Activity as a Driver of Space Weather
(MDPI, 2022)
Estimating and predicting space weather is important to the space industry and space missions. The driver of space weather, especially near the Earth, is solar activity, the study of which is an important task. In particular, ...
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study
(MDPI, 2022)
The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by ...
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 ...
Paramagnetic Defects and Thermoluminescence in Irradiated Nanostructured Monoclinic Zirconium Dioxide
(MDPI, 2022)
The ESR spectra of nanostructured samples of monoclinic ZrO2 irradiated by electrons with energies of 130 keV, 10 MeV, and by a beam of Xe ions (220 MeV) have been studied. It has been established that irradiation of samples ...