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The Electronic Structure of Smoothly Deformed Crystals: Wannier Functions and the Cauchy–Born Rule

✍ Scribed by Weinan E; Jianfeng Lu

Book ID
105872350
Publisher
Springer
Year
2010
Tongue
English
Weight
272 KB
Volume
199
Category
Article
ISSN
0003-9527

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📜 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 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 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