Phys. Rev. B 67, 140301(R) (2003) [4 pages]Pressure-induced phonon instabilities in copper chloride
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. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.67.140301
DOI:
10.1103/PhysRevB.67.140301
PACS:
63.20.Dj, 62.50.+p, 64.70.Kb
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