Wannier functions and chemical bonding in crystals with the perovskite‐like structure: SrTiO3, BaTiO3, PbTi3, and LaMnO3

摘要: The electronic structure of the cubic perovskites SrTiO3, BaTiO3, PbTiO3, and LaMnO3 is calculated by Hartree–Fock density functional theory methods in approximation linear combinations atomic orbitals. local properties these crystals (atomic charges, bond orders, covalences, total valences) are obtained using minimal valence basis Wannier-type orbitals (WTAOs). WTAOs defined as mostly localized atomic-like Wannier functions generated from Bloch states, corresponding to some occupied vacant bands. constructed means a variational procedure suggested earlier. charges via WTAO technique compared traditional Mulliken charges. results population analysis demonstrate closeness PbTiO3. covalence appears be essential for nearest-neighbor oxygentransition metal bond. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004