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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. ...
Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals
(Nature Research, 2020)
A single radiation-induced superoxide ion O2- has been observed for the first time in metal oxides. This structural defect has been revealed in fast-neutron-irradiated (6.9×1018n/cm2) corundum (α-Al2O3) single crystals ...
Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies
(MDPI, 2023)
While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites’ nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in ...
Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
(MDPI, 2024)
The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron ...