| Автор | A Gonis |
| Автор | P E A Turchi |
| Автор | J Kudrnovsky |
| Автор | V Drchal |
| Автор | I Turek |
| Дата выпуска | 1996-10-14 |
| dc.description | We present a reformulation of the Korringa - Kohn - Rostoker (KKR) coherent-potential approximation (CPA) which affords a number of conceptual and practical advantages over conventional formulations of the theory. In particular, as presented here the method can facilitate application to systems that cannot be described properly by a muffin-tin approximation to the cell potential and require a full potential treatment. Also, the formalism allows the derivation of the KKR CPA self-consistency condition within both a scattering matrix and a Green function approach, leading to uniquely defined species-resolved charge densities and densities of states. As shown in a companion paper, this formulation also allows the treatment of the so-called charge-transfer effects associated with Wigner - Seitz cells in an alloy which contain net amounts of charge. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Reformulation of the Korringa - Kohn - Rostoker coherent potential approximation for the treatment of space-filling cell potentials and charge-transfer effects |
| Тип | paper |
| DOI | 10.1088/0953-8984/8/42/007 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 8 |
| Первая страница | 7869 |
| Последняя страница | 7881 |
| Выпуск | 42 |
