Pressure dependence of the lattice dynamics of ZnO: An ab initio approach

Serrano, J.; Romero, A. H.; Manjón, F. J.; Lauck, R.; Cardona, M.; Rubio, A.

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Pressure dependence of the lattice dynamics of ZnO: An ab initio approach

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Serrano, J.
Department Solid State Spectroscopy (Bernhard Keimer), Max Planck Institute for Solid State Research, Max Planck Society;

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Romero, A. H.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Manjón, F. J.
Former Scientific Facilities, Max Planck Institute for Solid State Research, Max Planck Society;

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Lauck, R.
Scientific Facility Crystal Growth (Masahiko Isobe), Max Planck Institute for Solid State Research, Max Planck Society;

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Cardona, M.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Serrano, J., Romero, A. H., Manjón, F. J., Lauck, R., Cardona, M., & Rubio, A. (2004). Pressure dependence of the lattice dynamics of ZnO: An ab initio approach. Physical Review B, 69(9): 094306.

Cite as: https://hdl.handle.net/21.11116/0000-000E-F685-6

Abstract

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.