DOI

The electronic structure of the cubic perovskites SrTiO3, BaTiO3 and PbTiO3 is calculated by Hartree-Fock and density functional theory methods. Wannier-type atomic orbitals (WTAOs) are obtained from symmetrized combinations of Bloch states of some occupied and vacant bands by a variational method. Population analysis, based on the WTAOs, attributes a mixed ionic-covalent type of bonding with partly covalent Ti-O bonds to the perovskites under study. The atomic charges thus calculated are then compared to those obtained by the traditional Mulliken population analysis.

Язык оригиналаанглийский
Страницы (с-по)423-426
Число страниц4
ЖурналSolid State Communications
Том127
Номер выпуска6
DOI
СостояниеОпубликовано - авг 2003

    Предметные области Scopus

  • Химия (все)
  • Физика конденсатов
  • Химия материалов

ID: 84355025