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Pressure-induced phonon instabilities in copper chloride

Yanming Ma, John S. Tse, and Dennis D. Klug
Phys. Rev. B 67, 140301(R) – Published 10 April 2003
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Abstract

The phonon spectra of zinc-blende CuCl are studied as a function of pressure using density functional linear-response theory. A pressure-induced soft transverse-acoustic-phonon mode is identified. At 2.6 GPa, the TA phonon mode softens at the X point, initiating the phase transition from the zinc-blende structure CuCl-II to a cubic structure CuCl-IV. The previously proposed off-center displacement model and the Fermi resonance model for Raman anomalies are examined. This study suggests that the anomaly in the Raman spectrum results from Fermi resonance.

  • Received 20 December 2002

DOI:https://doi.org/10.1103/PhysRevB.67.140301

©2003 American Physical Society

Authors & Affiliations

Yanming Ma, John S. Tse, and Dennis D. Klug

  • Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada

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Vol. 67, Iss. 14 — 1 April 2003

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