Theoretical and numerical details of an optimized LCAO (linear combination of atomic orbitals) method for the calculation of self-consistent bandstructures are given together with a variety of examples. The method will be a valuable tool both for researchers engaged in calculations and for scientists looking for numerical results of self-consistent bandstructure calculations. The presentation starts with an introduction to the modern many-body theory of electronic bandstructure. The essentials of the representation with a non-orthogonal basis and the usual tight-binding variants are critically reviewed. A variational approach to the optimization of atom-like basis orbitals is described together with an SCF procedure for band calculations. Complete numerical and graphic results for all elementary metals from lithium to zinc are given.
| Autorius: | Helmut Eschrig |
| Serija: | Research Reports in Physics |
| Leidėjas: | Springer Berlin Heidelberg |
| Išleidimo metai: | 2012 |
| Knygos puslapių skaičius: | 224 |
| ISBN-10: | 3662025647 |
| ISBN-13: | 9783662025642 |
| Formatas: | Knyga minkštu viršeliu |
| Kalba: | Anglų |
| Žanras: | Condensed matter physics (liquid state and solid state physics) |
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