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Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

✍ Scribed by S Piskunov; E Heifets; R.I Eglitis; G Borstel

Book ID
116374076
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
689 KB
Volume
29
Category
Article
ISSN
0927-0256

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πŸ“œ SIMILAR VOLUMES

Local properties of the electronic struc
Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions
✍ R.A Evarestov; V.P Smirnov; D.E Usvyat πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 78 KB

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 met