Ab initio calculations and analysis of chemical bonding in SrTiO 3 and SrZrO3 cubic crystals

Результат исследований: Научные публикации в периодических изданияхстатья

9 Цитирования (Scopus)


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.

Язык оригиналаанглийский
Страницы (с-по)2191-2200
Число страниц10
ЖурналInternational Journal of Quantum Chemistry
Номер выпуска10
СостояниеОпубликовано - 15 авг 2006

Предметные области Scopus

  • Атомная и молекулярная физика и оптика
  • Физика конденсатов
  • Физическая и теоретическая химия

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