ПросмотрB6 – LU institūti un aģentūras / Institutes and agencies of the UL по теме "Ab initio"
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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 ... -
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. ... -
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 ... -
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 ... -
Pair vacancy defects in β-Ga2O3 crystal: Ab initio study
(Elsevier, 2022)Despit many studies dedicated to the defects in β-Ga2O3, information about formation processes of complex “donor-acceptor” defects in β-Ga2O3 and their energetic characteristics is still very scarce. Meanwhile, complex ...