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Accumulation of radiation defects and modification of micromechanical properties under MgO crystal irradiation with swift 132Xe ions
(Elsevier B.V., 2020)
Accumulation of F-type defects under irradiation of MgO crystals by 0.23-GeV 132Xe ions with fluence varying by three orders of magnitude has been investigated via the spectra of optical absorption and low-temperature ...
The boron effect on low temperature luminescence of SrAl2O4:Eu, Dy
(Elsevier Ltd, 2020)
Temperature dependence of the afterglow of persistent luminescence material SrAl2O4:Eu,Dy is a major problem for outdoor low temperature applications. Therefore this publication deals with tailoring the material for better ...
Modelling IR Spectra of Sulfonated Polyether Ether Ketone (SPEEK) Membranes for Fuel Cells
(Scientific.Net, 2020)
SPEEK (sulfonated polyether ether ketone) membranes have been prepared and characterized. The SPEEK membrane geometry and theoretical vibration spectra calculated using density functional theory (DFT) as depending from ...
Growth and characterization of PbI2-decorated ZnO nanowires for photodetection applications
(Elsevier B.V., 2020)
In this study, we demonstrated for the first time the growth of ZnO nanowires (NWs) decorated with highly crystalline few-layer PbI2 and fabricated two-terminal single-nanowire photodetector devices to investigate the ...
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 ...
Peculiarities of the diffusion-controlled radiation defect accumulation kinetics under high fluencies
(Elsevier B.V., 2020)
Theory is developed for kinetics of the diffusion-controlled radiation defect accumulation in crystalline solids under high fluencies taking into account recently observed correlation between the defect diffusion energy ...
Low temperature structural transformations on the (001) surface of SrTiO 3 single crystals
(American Institute of Physics, 2020)
The smooth (001) surfaces of SrTiO3 (STO) single crystals were investigated by the reflection high-energy electron diffraction method in the temperature range from 5.5 to 300 K. The Raman scattering confirmed the high ...
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 ...
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra
(Wiley-VCH GmbH, 2020)
The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian ...