MgO(001) surface phonons from ab initio calculations

An ab initio study of the surface phonons in high-symmetry points of the Brillouin zone has been performed for the clean MgO(001) surface in the framework of the density functional theory (DFT) using plane waves and a lattice-dynamical treatment with a supercell approach. It is found that a calculat...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005, Vol.72 (19), p.1954271
Main Authors: Shpakov, V., Gotte, A., Baudin, M., Woo, T., Hermansson, Kersti
Format: Article
Language:English
Subjects:
dispersion
ionic-crystals
lattice-dynamics
magnesium oxide
mgo
shell-model
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Summary:An ab initio study of the surface phonons in high-symmetry points of the Brillouin zone has been performed for the clean MgO(001) surface in the framework of the density functional theory (DFT) using plane waves and a lattice-dynamical treatment with a supercell approach. It is found that a calculation of the surface phonon modes using the DFT is a competitive approach compared to earlier shell-model calculations in the literature. The strongly localized phonon modes can be calculated with a reasonable accuracy using thin slab systems and a modest plane-wave cutoff.
ISSN:1550-235X
1098-0121
DOI:10.1103/PhysRevB72.195427