2026-04-14T17:48:49Zhttps://uvadoc.uva.es/oai/request

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 2004 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. application/pdf https://uvadoc.uva.es/handle/10324/65334 eng American Physical Society Pressure dependence of the lattice dynamics of ZnO: Anab initioapproach info:eu-repo/semantics/article TEXT UVaDOC. Repositorio Documental de la Universidad de Valladolid Hispana