Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions |
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| Authors: | RA Evarestov VP SmirnovDE Usvyat |
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| Institution: | a Department of Quantum Chemistry, Faculty of Chemistry, St Petersburg State University, 26 Universitetskii Prospekt, Stary Petergof, St Petersburg 198504, Russian Federation
b Department of Mathematics, Institute of Fine Mechanics and Optics, 14 Sablinskaya Ulitsa, St Petersburg 197101, Russian Federation |
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| Abstract: | 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. |
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| Keywords: | 61 50 Ah 71 15 Ap 71 20 Ps 77 84 Dy |
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