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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...

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Bibliografski detalji
Glavni autori: Holec, David, Mayrhofer, Paul H.
Format: Artigo
Jezik:Inglês
Izdano: Pergamon 2012
Teme:
Online pristup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3587460/
https://ncbi.nlm.nih.gov/pubmed/23471418
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.scriptamat.2012.07.027
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