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

J. Serrano, A. H. Romero, F. J. Manjón, R. Lauck, M. Cardona, and A. Rubio
Phys. Rev. B 69, 094306 – Published 30 March 2004
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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.

  • Received 20 November 2003

DOI:https://doi.org/10.1103/PhysRevB.69.094306

©2004 American Physical Society

Authors & Affiliations

J. Serrano1, A. H. Romero2, F. J. Manjón3, R. Lauck1, M. Cardona1,*, and A. Rubio4

  • 1Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
  • 2Advanced Materials Department, IPICyT, Camino a la presa San José 2055, 78216 San Luis Potosí, San Luis Potosi, Mexico
  • 3Departamento de Física Aplicada, Universitat Politècnica de València, EPSA, ES-03801 Alcoy, Spain
  • 4Departamento Física de Materiales, Facultad de Ciencias Químicas, Universidad del País Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, E-20018 San Sebastián, Basque Country, Spain

  • *Corresponding author. Email address: m.cardona@fkf.mpg.de

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Issue

Vol. 69, Iss. 9 — 1 March 2004

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