RT info:eu-repo/semantics/article
T1 Pressure dependence of the lattice dynamics of ZnO: Anab initioapproach
A1 Romero, A. H.
A1 Manjón, F. J.
A1 Lauck, R.
A1 Cardona, M.
A1 Rubio, A.
A1 Serrano Gutiérrez, Jorge
AB 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.
PB American Physical Society
SN 1098-0121
YR 2004
FD 2004
LK https://uvadoc.uva.es/handle/10324/65334
UL https://uvadoc.uva.es/handle/10324/65334
LA eng
NO Phys. Rev. B 69, 094306 (2004)
DS UVaDOC
RD 06-jun-2024