Abstract A single radiation-induced superoxide ion $$O_{2}^{ - }$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mi>O</mml:mi> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> <mml:mo>-</mml:mo> </mml:msubsup> </mml:math> has been observed for the first time in metal oxides. This structural defect revealed fast-neutron-irradiated (6.9×10 18 n /cm 2 ) corundum (α-Al O 3 crystals using EPR method. Based on angular dependence of lines at magnetic field rotation different...

By means of the hybrid exchange–correlation functionals, as it is implemented in CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (0 0 1) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3, were performed. For with a few exceptions, all atoms upper surface layer relax inward, second outward, third atoms, again, inward. The relaxation metal two layers both AO BO2-terminations, most cases, are considerably larger than that oxygen what leads...

First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2O3 crystals. Hybrid exchange-correlation B3LYP within supercell approach were successfully used simulate isolated point defects β-Ga2O3. Based on results our calculations, we predict that an vacancy a deep donor defect which cannot be effective source electrons and, thus, not responsible for n-type conductivity On other hand, all types charge...

This study aims to assess how prevent the loss of academic potential due full-scale war unleashed by Russia on territory Ukraine. The paper establishes relationship between location Ukrainian researchers and their ability engage in scientific activity determines factors that decrease efficiency during war. Moreover, it identifies influence scientists’ place residence efficiency. sample comprises 172 lecturers from Berdyansk State Pedagogical University, university was chosen because located...

CdxTeyOz/CdS/ZnO heterostructures were obtained by the SILAR method using ionic electrolytes. A CdS film was formed as a buffer layer for better adhesion of cadmium-tellurium oxides to substrate surface. In turn, ZnO previously prepared electrochemical etching form rough textured addition, an annealing mode used in oxygen stream complete oxidation process heterostructure The resulting nanocomposite investigated RAMAN, XRD, SEM, and EDX methods. We assume that CdO TeO4 initially on surface...

The paper is devoted to the study of influence variation zirconium dioxide (ZrO2) ceramics grain sizes on resistance radiation-induced swelling under irradiation with low-energy helium (Не 2+ ) ions.The choice ZrO2 as objects research due high levels mechanical strength and hardness, well low rates thermal expansion, which eliminates effects expansion destruction when operating at temperatures, good insulation properties, makes it possible use these both radiation-resistant materials in...

Abstract Since the inception of density functional theory (DFT) by Hohenberg and Kohn in 1964, it rapidly became an indispensable theoretical tool across various disciplines, such as chemistry, biology, materials science, among others. This has ushered a new era computational research, paving way for substantial advancements fundamental understanding. Today, DFT is routinely employed diverse range applications, probing material properties providing profound understanding mechanisms...

This study presents theoretical and experimental investigations into the electron hole color centers in BaFBr crystals, characterizing their electronic optical properties. Stoichiometric crystals grown by Steber method were used experiments. Radiation defects created irradiation with 147 MeV 84Kr ions up to fluences of 1010–1014 ions/cm2. The formation (F(F−), F2(F−), F2(Br−)) aggregates was experimentally established absorption spectroscopy. Performed measurements are compared calculations....

Abstract Zinc gallate (ZnGa 2 O 4 ) spinel ceramics doped with Mn 2+ ions was prepared by a solid-state reaction at 1200 °C in air. Manganese concentration equal to 0.05 mol.% of MnO respect ZnO. Ceramics produced this way show an efficient green emission about 505 nm under UV or X-ray excitations, which is caused ions. This observed also as relatively long afterglow (visible the naked eye dark for one hour) after switching-off excitation. Time profiles beginning glow and have been studied...

Abstract MgAl 2 O 4 spinel is important optical material for harsh radiation environment and other applications. The kinetics of thermal annealing the basic electron ( F , + ) hole V centers in stoichiometric irradiated by fast neutrons protons analyzed terms diffusion-controlled bimolecular reactions. Properties single crystals polycrystalline ceramics are compared. It demonstrated that both transparent crystals, as well different types irradiation show qualitatively similar kinetics, but...

The unique properties and numerous applications of nanocrystalline titanium dioxide (TiO2) are stimulating research on improving the existing developing new synthesis methods. In this work, we demonstrate for first time possibilities extraction–pyrolytic method (EPM) production TiO2 powders. A titanium-containing precursor (extract) was prepared by liquid–liquid extraction using valeric acid C4H9COOH without diluent as an extractant. Simultaneous thermogravimetric analysis differential...

We performed, for first time, ab initio calculations the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in ReO3, SrZrO3, BaZrO3, PbZrO3 CaZrO3 surfaces using first-principles calculations. According to calculation results, all upper-layer atoms relax inwards towards crystal bulk, second-layer upwards third-layer atoms, again, inwards. The ZrO2-terminated band gaps at Γ–Γ point are always reduced comparison their bulk gap values. Zr–O chemical bond populations perovskite...

The influence of poly(titanium oxide) obtained using the sol-gel method in 2-hydroxyethyl methacrylate medium on viscoelastic and thermophysical properties interpenetrating polymer networks (IPNs) based cross-linked polyurethane (PU) poly(hydroxyethyl methacrylate) (PHEMA) was studied. It found that both initial organo-inorganic (OI IPNs) have a two-phase structure by methods dynamic mechanical analysis (DMA) differential scanning calorimetry (DSC). electron microscopy (SEM) showed presence...

Herein we demonstrate the specifics of using positron annihilation lifetime spectroscopy (PALS) method for study free volume changes in functional ceramic materials. Choosing technological modification nanostructured MgAl2O4 spinel as an example, show that ceramics with well-developed porosity is revealed through two channels: trapping channel and ortho-positronium decay. Positron free-volume defects described by second component spectra decay process single or multiple components, depending...

Due to the unique properties and wide array of applications nanocrystalline materials based on titanium dioxide, study new synthesis approaches remains relevant. In this study, within framework extraction-pyrolytic method (EPM), we suggest using mixtures Ti- Eu-containing organic extracts valeric acid as precursors for fabrication TiO2-based powders with different Eu content: 0.5 mol%, 5 50 mol%. The thermal behavior individual metal-containing their mixture was studied by thermogravimetric...

We present and discuss the results of surface relaxation rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description exchange correlation. In particular, we perform first O-terminated ReO3 WO3 surfaces. most cases, according to our both terminations BO2- O, AO-terminated BaTiO3, SrTiO3 upper layer atoms shift downwards, towards bulk, second upwards third atoms, again, downwards. Our ab initio computes that Γ-Γ bandgaps are always...

Herein, the optical absorption, X‐ray diffraction (XRD) analysis data, and mechanical properties along ion path are analyzed for gadolinium gallium garnet (Gd 3 Ga 5 O 12 or GGG) single crystals irradiated with fast 84 Kr ions to fluences of 10 13 –10 14 cm −2 . It is found that absorption spectra Czochralski‐grown unirradiated GGG crystal consist relatively narrow lines in UV spectral range associated 4f–4f transitions Gd 3+ ions. Transitions from 6 S 7/2 ground state P, J, D states cation...

This study introduces an innovative method for synthesizing Cadmium Oxide /Cadmium Sulfide/Zinc heterostructures (CdO/CdS/ZnO), emphasizing their potential application in solar energy. Utilizing a combination of electrochemical deposition and oxygen annealing, the research provides thorough analysis through scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) spectroscopy, diffraction (XRD), Raman photoluminescence (PL) spectroscopy. The findings reveal complex surface...