MgO(001) surface phonons from ab initio calculations
2005 (English)In: Physical Review B, no 72, 195427- p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:uu:diva-74833DOI: doi:10.1103/PhysRevB.72.195427OAI: oai:DiVA.org:uu-74833DiVA: diva2:102743