DOI

The formalism developed in molecular theory for calculation of local electronic-structure characteristics in a nonorthogonal atomic basis is generalized to systems with translational symmetry. Expressions have been derived to describe the bond orders, covalency, and valence in a crystal for restricted and unrestricted Hartree-Fock methods. Nonempirical electronic-structure calculations and an analysis of chemical bonding in the TiO2, Ti2O3, and TiO titanium oxide crystals have been performed.

Язык оригиналаанглийский
Страницы (с-по)1286-1290
Число страниц5
ЖурналPhysics of the Solid State
Том41
Номер выпуска8
DOI
СостояниеОпубликовано - авг 1999

    Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Физика конденсатов

ID: 84356703