Pressure dependence of the lattice dynamics of ZnO: an abinitio approach
Physical Review B 69, 94306 - 14 (2004)
Pressure dependence of the lattice dynamics of ZnO: an abinitio approach
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 twelve 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.
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- http://dx.doi.org/10.1103/PhysRevB.69.094306