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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Detalles Bibliográficos
Autores principales: Holec, David, Mayrhofer, Paul H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Pergamon 2012
Materias:
Article
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
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author Holec, David
Mayrhofer, Paul H.
author_facet Holec, David
Mayrhofer, Paul H.
author_sort Holec, David
collection PubMed
description 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.
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spelling pubmed-35874602013-03-05 Surface energies of AlN allotropes from first principles Holec, David Mayrhofer, Paul H. Scr Mater Article 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. Pergamon 2012-11 /pmc/articles/PMC3587460/ /pubmed/23471418 http://dx.doi.org/10.1016/j.scriptamat.2012.07.027 Text en © 2012 Elsevier Ltd. https://creativecommons.org/licenses/by-nc-nd/3.0/ Open Access under CC BY-NC-ND 3.0 (https://creativecommons.org/licenses/by-nc-nd/3.0/) license
spellingShingle Article
Holec, David
Mayrhofer, Paul H.
Surface energies of AlN allotropes from first principles
title Surface energies of AlN allotropes from first principles
title_full Surface energies of AlN allotropes from first principles
title_fullStr Surface energies of AlN allotropes from first principles
title_full_unstemmed Surface energies of AlN allotropes from first principles
title_short Surface energies of AlN allotropes from first principles
title_sort surface energies of aln allotropes from first principles
topic Article
url 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
work_keys_str_mv AT holecdavid surfaceenergiesofalnallotropesfromfirstprinciples
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