| Автор | S Crampin |
| Автор | J B A N van Hoof |
| Автор | M Nekovee |
| Автор | J E Inglesfield |
| Дата выпуска | 1992-02-10 |
| dc.description | The authors extend the surface-embedded Green function technique for calculating the electronic structure of surfaces and interfaces by presenting a method for determining substrate embedding potentials which makes no approximations to the substrate potential. They first present an alternative derivation of the surface-embedded Green function method, to clarify the use of a planar surface in simulating embedding on a more complicated surface and illustrate this with rigorous tests. Considering the case of a region embedded on two surfaces, they determine the conditions under which the resulting Green function may itself be used as a substrate-embedding potential, and thereby derive a procedure for obtaining an embedding potential which makes no approximation to the substrate potential. In the case of a substrate with semi-infinite periodicity this reduces to a self-consistency relation, for which they describe a first-order iterative solution. Finally, a particularly efficiency scheme for obtaining local properties within a surface or interface region is outlined. This constitutes a full-potential solution to the one-electron Schrodinger equation for systems of two-dimensional periodicity, whose calculation time scales linearly with the number of atomic planes. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Full-potential embedding for surfaces and interfaces |
| Тип | paper |
| DOI | 10.1088/0953-8984/4/6/012 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 4 |
| Первая страница | 1475 |
| Последняя страница | 1488 |
| Аффилиация | S Crampin; Inst. fur Theor. Phys., Catholic Univ. of Nijmegen, Netherlands |
| Аффилиация | J B A N van Hoof; Inst. fur Theor. Phys., Catholic Univ. of Nijmegen, Netherlands |
| Аффилиация | M Nekovee; Inst. fur Theor. Phys., Catholic Univ. of Nijmegen, Netherlands |
| Аффилиация | J E Inglesfield; Inst. fur Theor. Phys., Catholic Univ. of Nijmegen, Netherlands |
| Выпуск | 6 |
