Quantum Chemistry of Solids : The LCAO First Principles Treatment of Crystals
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and...
Enregistré dans:
| Auteur principal: | |
|---|---|
| Format: | Livre numérique |
| Langue: | Anglais |
| Publié: |
Berlin, Heidelberg :
Springer Berlin Heidelberg : Springer e-books
[20..].
Cham : Springer Nature |
| Collection: | Springer Series in Solid-State Sciences
153 |
| Accès en ligne: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Note: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Quantum chemistry of solids, the LCAO first principles treatment of crystals, Robert A. Evarestov, Berlin, Springer, 2007, 1 vol. (XIV-557 p.), Springer series in solid-state sciences, 978-3-540-48746-3 |
Table des matières:
- From the contents Introduction Part 1 Theory: Symmetry of Periodic Solids. LCAO Hartree-Fock and Density Functional Methods Space groups and crystal structure. Irreducible representations of space groups Site symmetry and induced representations of point and space groups Use of the space symmetry groups in LCAO methods One electron and one determinant approximations for crystals Hartree-Fock-Roothaan (LCAO) method for periodic solids DFT LCAO methods for periodic solids Part 2 Applications: LCAO calculations of a bulk crystal properties, point defects and surfaces. Band structure, optical properties and density of states in bulk crystals. Crystal structure optimization in LCAO methods Localized orbitals in crystals. Chemical bonding in periodic solids LCAO calculations of magnetic ordering in transition metal oxides Wannier functions and Berry phase Molecular Cluster model of defective crystal. Point defects in ionic solids Supercell model of defective crystal. Point defects in semiconductors Single and Repeating slab models of surface LCAO surface calculations on rutile and perovskite crystals Molecular cluster models of adsorption