Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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 оригинала | английский |
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Страницы (с-по) | 423-426 |
Число страниц | 4 |
Журнал | Solid State Communications |
Том | 127 |
Номер выпуска | 6 |
DOI | |
Состояние | Опубликовано - авг 2003 |
ID: 84355025