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dc.contributor.authorRomero, A. H.
dc.contributor.authorManjón, F. J.
dc.contributor.authorLauck, R.
dc.contributor.authorCardona, M.
dc.contributor.authorRubio, A.
dc.contributor.authorSerrano Gutiérrez, Jorge
dc.date.accessioned2024-01-30T12:50:22Z
dc.date.available2024-01-30T12:50:22Z
dc.date.issued2004
dc.identifier.citationPhys. Rev. B 69, 094306 (2004)es
dc.identifier.issn1098-0121es
dc.identifier.urihttps://uvadoc.uva.es/handle/10324/65334
dc.description.abstractWe have performed first-principles calculations of the electronic structure of ZnO, and applied them to the determination of structural and lattice-dynamical properties and their dependence on pressure. The dynamical matrices have been obtained for the wurtzite, zinc-blende, and rocksalt modifications with several lattice parameters optimized for pressures up to 12 GPa. These matrices are employed to calculate the one-phonon densities of states (DOS) and the two-phonon DOS associated with either sums or differences of phonons. These results provide the essential tools to analyze the effect of isotope-induced mass disorder and anharmonicity on phonon linewidths, which we discuss here and compare with experimental data from Raman spectroscopy, including first- and second-order spectra. Agreement of calculated properties with experimental results improves considerably when the renormalization due to anharmonicity is subtracted from the experimental data.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Physical Societyes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.titlePressure dependence of the lattice dynamics of ZnO: Anab initioapproaches
dc.typeinfo:eu-repo/semantics/articlees
dc.identifier.doi10.1103/PhysRevB.69.094306es
dc.identifier.publicationissue9es
dc.identifier.publicationtitlePhysical Review Bes
dc.identifier.publicationvolume69es
dc.peerreviewedSIes
dc.description.projectDIPCes
dc.description.projectCONACYTes
dc.description.projectUniversitat Polytechnica de Valenciaes
dc.description.projectMCYTes
dc.description.projectDGESes
dc.description.projectBasque Country Universityes
dc.description.projectEuropean Uniones
dc.identifier.essn1550-235Xes
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


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