Pressure dependence of the lattice dynamics of ZnO: An ab initio approach
By J. Serrano, Aldo H. Romero, F. Manjón, R. Lauck, Manuel Cardona, Á. Rubio. 2004
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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.
Subfields: Condensed Matter Physics, Geophysics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/45a472610badfb150f5202b1dee792bfbdf81249
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Citations in the corpus
- A brief introduction to the ABINIT software package (2005, background): “To complete the present paper, the interested reader might consult an earlier description of the project [1], visit the Web site [2], or examine recent selected papers [3–10].”
- Raman Spectra and Microstructure of Zinc Oxide irradiated with Swift Heavy Ion (2019, background): “There are eight optical vibrational modes at Γ point of the Brillouin zone center, which are expressed as: Γopt = A1 + 2B1 + E1 + 2E2 [21].”