| Автор | Monika S K Fuchs |
| Дата выпуска | 2000-02-28 |
| dc.description | In order to combine the advantages of tight-binding integral equation methods with basis sets not restricted to the lowest two orbital quantum numbers we extend the molecular fluid approach for the sp<sup>3</sup> model of Lomba et al to arbitrarily high orbital quantum numbers. As an example, we present a single-superchain/effective-medium calculation of the electronic density of states for liquid silicon within a tight-binding approximation that includes, besides the 3s and 3p orbitals, also the 3d orbitals. Comparison with results from the sp<sup>3</sup> model and different molecular dynamics results shows that within this sp<sup>3</sup> d<sup>5</sup> model very good agreement with plane-wave calculations is found whereas the sp<sup>3</sup> model leads to unsatisfactory results. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | An integral equation approach to an sp<sup>3</sup>d<sup>5</sup> liquid: electronic structure of liquid silicon |
| Тип | paper |
| DOI | 10.1088/0953-8984/12/8/309 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 12 |
| Первая страница | 1667 |
| Последняя страница | 1675 |
| Аффилиация | Monika S K Fuchs; Institute of Technical Physics, DLR Stuttgart, Pfaffenwaldring 38-40, 70569 Stuttgart, Germany |
| Выпуск | 8 |
