Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "Ab initio"

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    • Ab initio calculations of pure and Co+2-doped MgF2 crystals 

      Usseinov, Abay; Gryaznov, Denis; Popov, Anatoli; Kotomin, Eugene A.; Seitov, D. D.; Abuova, Fatima; Nekrasov, Kirill A.; Akilbekov, Abdirash T. (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 

      Rusevich, Leonid L.; Zvejnieks, Guntars; Kotomin, Eugene A. (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 

      Fuks, David; Gryaznov, Denis; Kotomin, Eugene; Chesnokov, Andrew; Maier, Joachim (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 

      Akilbekov, Abdirash T.; Akylbekova, Aiman; Usseinov, Abay; Kozlovskiy, A. L.; Baymukhanov, Z.; Giniyatova, Sh G.; Popov, Anatoli I.; Dauletbekova, Alma (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 

      Usseinov, Abay; Platonenko, Aleksander; Koishybayeva, Zhanymgul; Zdorovets, Maxim; Popov, Anatoli I. (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 ...