The results of an application of Wannier-type atomic orbitals for calculations of local properties of electronic structure for periodic systems (atomic charges and covalencies, bond orders and total valencies), published earlier by the authors, are summarized. The numerical results are given for bulk crystals with the perovskite structure ATiO3, A=Sr,Ba,Pb and LaMnO3 (the Bloch functions are calculated in LCAO basis), for bulk MgO crystal (the Bloch functions are calculated both in LCAO and PW basis) and for the two periodic slab models of surfaces (001) of MgO and (110) of rutile TiO2.

Original languageEnglish
Pages (from-to)19-28
Number of pages10
JournalTheoretical Chemistry Accounts
Volume114
Issue number1-3
DOIs
StatePublished - Sep 2005

    Research areas

  • Chemical bonding, Electronic structure, MgO, Perovskites, Population analysis, Rutile, Slab, Wannier functions

    Scopus subject areas

  • Physical and Theoretical Chemistry

ID: 84353618