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00925njm 22002777a 4500 dc Romero, A. H. author Manjón, F. J. author Lauck, R. author Cardona, M. author Rubio, A. author Serrano Gutiérrez, Jorge author 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. 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 Pressure dependence of the lattice dynamics of ZnO: Anab initioapproach