Cargando…
Surface energies of AlN allotropes from first principles
In this letter we present first-principles calculations of the surface energies of rock-salt (B1), zinc-blende (B3) and wurtzite (B4) AlN allotropes. Of several low-index facets, the highest energies are obtained for monoatomic surfaces (i.e. of only either Al or N atoms): [Formula: see text] and [F...
Autores principales: | , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Pergamon
2012
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3587460/ https://www.ncbi.nlm.nih.gov/pubmed/23471418 http://dx.doi.org/10.1016/j.scriptamat.2012.07.027 |
Sumario: | In this letter we present first-principles calculations of the surface energies of rock-salt (B1), zinc-blende (B3) and wurtzite (B4) AlN allotropes. Of several low-index facets, the highest energies are obtained for monoatomic surfaces (i.e. of only either Al or N atoms): [Formula: see text] and [Formula: see text]. The difference between Al- and N-terminated surfaces in these cases is less then 20 meV/Å(2). The stoichiometric facets have energies lower by 100 meV/Å(2) or more. The obtained trends could be rationalized by a simple nearest-neighbour broken-bond model. |
---|