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

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    • First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3 

      Piskunov, Sergei; Gopejenko, Aleksejs; Pankratov, Vladimir; Isakovica, Inta; Chong-Geng, Ma; Brik, Mikhail G.; Piasecki, Michal; Popov, Anatoli I. (Multidisciplinary Digital Publishing Institute (MDPI), 2021)
      In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host ...