DOI

The possibility of the different first-principles methods to describe the chemical bonding in SrTiO3 and SrZrO3 cubic crystals is investigated. The local properties of the electronic structure (atomic charges, bond orders, atomic delocalization indexes, and polarization fractions) were calculated with different methods: traditional Mulliken population analysis in LCAO calculations, two projection techniques in plane-wave (PW) calculations, population analysis based on Wannier-type atomic orbitals, and chemical bonding analysis based on the localized Wannier functions for occupied (valence band) LCAO states. All the techniques considered except the traditional Mulliken analysis demonstrate that the ionicity of chemical bonding in SrZrO3 is larger than in SrTiO3, in agreement with the Zr and Ti electronegativities relation and the relative bandgaps observed.

Original languageEnglish
Pages (from-to)2191-2200
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number10
DOIs
StatePublished - 15 Aug 2006

    Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

    Research areas

  • Chemical bonding, Localized orbitals in crystals, Periodic systems, Population analysis, Projection technique, Wannier functions

ID: 35822157