Cietvielu fizikas institūts / Institute of Solid State Physics: Recent submissions
Отображаемые элементы 421-440 из 652
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Kinetics of the electronic center annealing in Al2O3 crystals
(Elsevier B.V., 2018)The experimental annealing kinetics of the primary electronic F, F+ centers and dimer F2 centers observed in Al2O3 produced under neutron irradiation were carefully analyzed. The developed theory takes into account the ... -
Ion track template technique for fabrication of ZnSe2O5 nanocrystals
(Elsevier B.V., 2020)ZnSe2O5 nanocrystals with an orthorhombic structure were synthesized by electrochemical deposition into a-SiO2/n-Si ion track template formed by 200 MeV Xe ion irradiation with the fluence of 107 ions/cm2. The lattice ... -
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
(Royal Society of Chemistry, 2019)We present the results of a detailed first principles study of the piezoelectric properties of the (SrTiO3)m/(BaTiO3)M−m heterostructure using the 3D STOm/BTOM−m superlattice model. The atomic basis set, hybrid functionals ... -
Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4
(Elsevier B.V., 2020)We have performed the density functional calculations (DFT) on the hole-type defects (V-centres) in magnesium aluminate spinel (MgAl2O4) following the results of recent paramagnetic resonance measurements (EPR) in Nucl. ... -
First-Principles Modeling of Oxygen Adsorption on Ag-Doped LaMnO3 (001) Surface
(Springer Nature Switzerland AG, 2020)The density functional theory (DFT) method has been used to calculate oxygen adsorption on the Ag-doped MnO2- and LaO-terminated (001) LaMnO3 surfaces. The catalytic effect of Ag doping is revealed by comparison of the ... -
First-principles calculations of oxygen interstitials in corundum: A site symmetry approach
(Royal Society of Chemistry, 2017)Using site symmetry analysis, four possible positions of interstitial oxygen atoms in the α-Al2O3 hexagonal structure have been identified and studied. First principles hybrid functional calculations of the relevant atomic ... -
First-principles calculations of iodine-related point defects in CsPbI3
(Royal Society of Chemistry, 2019)We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the ... -
First principles calculations on CeO2 doped with Tb3+ ions
(Elsevier B.V., 2019)The atomic and electronic structure of CeO2 doped with Tb has been calculated from first principles with inclusion of strong correlation effects on the basis of Hubbard model (DFT + U). The two values of Hubbard U-parameter ... -
First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl2O4
(Wiley-VCH Verlag, 2018)Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions Oi. Thus, the study of ... -
Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations
(Elsevier B.V., 2018)Tb-doped CeO2 (ceria) is a promising mixed conductor for oxygen permeation membranes and reversible oxygen sorbents. To predict solubility of Tb ions in ceria for a wide range of concentrations, density functional theory ... -
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
(ACS Publications, 2017)An enhancement of the piezoelectric properties of lead-free materials, which allow conversion of mechanical energy into electricity, is a task of great importance and interest. Results of first-principles calculations of ... -
Analysis of self-trapped hole mobility in alkali halides and metal halides
(Elsevier B.V., 2017)The small radius hole polarons (self-trapped holes (STH) known also as the Vk centers) are very common color centers observed in numerous alkali halides and alkaline-earth halides. Their mobility controls the rate of ... -
Anomalous Kinetics of Diffusion-Controlled Defect Annealing in Irradiated Ionic Solids
(American Chemical Society, 2018)The annealing kinetics of the primary electronic F-type color centers (oxygen vacancies with trapped one or two electrons) is analyzed for three ionic materials (Al2O3, MgO, and MgF2) exposed to intensive irradiation by ... -
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
(Elsevier B.V., 2019)The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. ... -
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
(Wiley-VCH GmbH, 2018)Small yttrium and oxygen complexes in the body‐centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock‐salt crystal ... -
Ab initio simulations on charged interstitial oxygen migration in corundum
(Elsevier B.V., 2018)We have calculated possible migration trajectories for single-charged interstitial Oi− anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 ... -
Ab initio calculations of pure and Co+2-doped MgF2 crystals
(Elsevier B.V., 2020)Ab initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d7) ions substituting for Mg is in the high spin ... -
Towards metal chalcogenide nanowire-based colour-sensitive photodetectors
(Elsevier B.V., 2018)In recent years, nanowires have been shown to exhibit high photosensitivities, and, therefore are of interest in a variety of optoelectronic applications, for example, colour-sensitive photodetectors. In this study, we ... -
Photoluminescence and Electron Spin Resonance of ilicon Dioxide Crystal with Rutile Structure (Stishovite)
(Wiley-VCH GmbH, 2018)An electron spin resonance (ESR) and photoluminescence signal is observed in the as grown single crystal of stishovite indicating the presence of defects in the non‐irradiated sample. The photoluminescence of the as received ... -
Photoelectric response of localized states in silica glass
(Elsevier B.V., 2019)The photoelectric response of pure silica glasses excited by excimer lasers has been studied. The samples were made under various conditions. Photoelectric polarization of samples due to the Dember effect has been registered. ...