Pressure-induced phonon instabilities in copper chloride

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.67.140301
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TypeArticle
Journal titlePhys. Rev. B
Physical Review B
Volume67
Issue14
Pages140301–; # of pages: 1
AbstractThe 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.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327175
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Record identifieradc43bbc-4f42-4dd6-a20a-1f3b325a9486
Record created2009-09-10
Record modified2016-05-09
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