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oai:uvadoc.uva.es:10324/653342025-02-13T09:51:14Zcom_10324_1158com_10324_931com_10324_894col_10324_1242

Romero, A. H. Manjón, F. J. Lauck, R. Cardona, M. Rubio, A. Serrano Gutiérrez, Jorge We 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. 2024-01-30 2024-01-30 2004 info:eu-repo/semantics/article Phys. Rev. B 69, 094306 (2004) 1098-0121 https://uvadoc.uva.es/handle/10324/65334 10.1103/PhysRevB.69.094306 9 Physical Review B 69 1550-235X eng info:eu-repo/semantics/openAccess American Physical Society