Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions

✍ Scribed by R.A Evarestov; V.P Smirnov; D.E Usvyat

• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 78 KB
• Volume: 127
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/s0038-1098(03)00453-8

✦ Synopsis

The electronic structure of the cubic perovskites SrTiO 3 , BaTiO 3 and PbTiO 3 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.