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Positron annihilation lifetime spectroscopy insight on free volume conversion of nanostructured MgAl2 O4 ceramics
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
Herein we demonstrate the specifics of using the positron annihilation lifetime spectroscopy (PALS) method for the study of free volume changes in functional ceramic materials. Choosing technological modification of ...
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 ...
Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(MDPI, 2023)
Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab ...
Electron Beam-Assisted Synthesis of YAG:Ce Ceramics
(MDPI, 2023)
In this work, we present the results of the structure and luminescence properties of YAG:Ce (Y3Al5O12 doped with Ce3+ ions) ceramic samples. Their synthesis was carried out by sintering samples from the initial oxide powders ...
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 ...
Electronic, optical, and vibrational properties of an AgAlS2 crystal in a high-pressure phase
(MDPI, 2023)
The aim of this study is to comprehensively examine the structural composition and properties of the AgAlS2 crystal during its high-pressure phase. This analysis delves into the second coordination environment of the crystal ...