First-principles study of the mechanisms for the pressure-induced phase transitions in zinc-blende CuBr and CuI

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.69.064102
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TypeArticle
Journal titlePhys. Rev. B
Physical Review B
Volume69
Issue6
Pages064102–; # of pages: 1
AbstractThe lattice dynamics of zinc-blende (ZB) CuBr and CuI is studied as a function of pressure using density functional linear-response theory. A pressure-induced soft transverse acoustic (TA) phonon mode is identified for both compounds. Each compound shows a different pressure-induced phonon softening behavior. A TA phonon branch softens along the [?? 0] direction in CuBr, resulting in a phase transition from a ZB phase (CuBr-III) to a tetragonal phase (CuBr-IV). A softening TA phonon mode at the zone boundary L point in CuI may induce a phase transition from a ZB phase (CuI-III) to a rhombohedral phase (CuI-IV), although the phonon softening towards zero frequency in CuI is superseded by a first order phase transition occurring at 1.74 GPa. Possible phase transition paths are presented for both compounds.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12330230
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Record identifier4429713e-ac48-4cb8-823d-87262666ac07
Record created2009-09-10
Record modified2016-05-09
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