Calculations of Al dopant in α-quartz using a variational implementation of the Perdew–Zunger self-interaction correction
The energetics and atomic structure associated with the localized hole formed near an Al-atom dopant in α -quartz are calculated using a variational, self-consistent implementation of the Perdew–Zunger self-interaction correction with complex optimal orbitals. This system has become an important tes...
| Principais autores: | , , |
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| Formato: | Artigo |
| Idioma: | English |
| Publicado em: |
IOP Publishing
2015-01-01
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| coleção: | New Journal of Physics |
| Assuntos: | |
| Acesso em linha: | https://doi.org/10.1088/1367-2630/17/8/083006 |