Extraction of aluminium surface energies from slab calculations: perturbative and non-perturbative approaches
Surface energies of aluminium ((1 1 1), (1 1 0) and (1 0 0)) were calculated in second-order perturbation theory based on the jellium model, and by full atomistic models using a Gaussian basis set, in the framework of density functional theory. In both cases, surface energies were extracted from sla...
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| Outros Autores: | , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2003
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| Assuntos: | |
| Texto completo: | http://hdl.handle.net/10316/4462 |
| País: | Portugal |
| Oai: | oai:estudogeral.sib.uc.pt:10316/4462 |