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MgO(001) surface phonons from ab initio calculations
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2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 19Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2005. Vol. 72, no 19
Keyword [en]
magnesium oxide, shell-model, lattice-dynamics, ionic-crystals, mgo, dispersion
URN: urn:nbn:se:kth:diva-15213DOI: 10.1103/PhysRevB72.195427ISI: 000233603700141OAI: diva2:333254
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Hermansson, Kersti
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Theoretical Chemistry
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