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MgO(001) surface phonons from ab initio calculations
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
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2005 (English)In: Physical Review B, no 72, 195427- p.Article 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. no 72, 195427- p.
National Category
Inorganic Chemistry
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URN: urn:nbn:se:uu:diva-74833DOI: doi:10.1103/PhysRevB.72.195427OAI: oai:DiVA.org:uu-74833DiVA: diva2:102743
Available from: 2005-11-30 Created: 2005-11-30 Last updated: 2011-01-11

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Shpakov, VladimirGotte, AndersBaudin, MicaelHermansson, Kersti

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