Surface energies of AlN allotropes from first principles.

ABSTRACT: 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/Ų. The stoichiometric facets have energies lower by 100 meV/Ų or more. The obtained trends could be rationalized by a simple nearest-neighbour broken-bond model.

SUBMITTER: Holec D 

PROVIDER: S-EPMC3587460 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature