Ferroelectric phase transition and the lattice thermal conductivity of Pb1-xGexTe alloys

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dc.contributor.authorMurphy, Ronan M.
dc.contributor.authorMurray, Éamonn D.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavić, Ivana
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderDepartment of Education and Learning, Northern Irelanden
dc.contributor.funderFP7 People: Marie-Curie Actionsen
dc.date.accessioned2017-11-06T15:51:17Z
dc.date.available2017-11-06T15:51:17Z
dc.date.issued2017-04-06
dc.date.updated2017-11-06T15:32:09Z
dc.description.abstractWe show how tuning the proximity to the soft optical mode phase transition via chemical composition affects the lattice thermal conductivity κ of Pb1-xGexTe alloys. Using first-principles virtual-crystal simulations, we find that the anharmonic contribution to κ is minimized at the phase transition due to the maximized acoustic-optical anharmonic interaction. Mass disorder significantly lowers and flattens the dip in the anharmonic κ over a wide composition range, thus shifting the κ minimum away from the phase transition. The total κ and its anharmonic contribution vary continuously between the rocksalt and rhombohedral phases as expected for the second-order phase transition. The actual phase and its strength of resonant bonding play a less prominent role in reducing the κ of Pb1-xGexTe alloys than the proximity to the phase transition and the atomic mass. Our results show that alloys with soft optical mode transitions are promising materials for achieving low thermal conductivity and possibly high thermoelectric efficiency.en
dc.description.sponsorshipDepartment of Education and Learning, Northern Ireland (Investigators Programme No. 15/1A/3160.)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationMurphy, R. M., Murray, É. D., Fahy, S. and Savić, I. (2017) ' Ferroelectric phase transition and the lattice thermal conductivity of Pb1-xGexTe alloys, Physical Review B, 95(14), 144302 (8pp). doi:10.1103/PhysRevB.95.144302en
dc.identifier.doi10.1103/PhysRevB.95.144302
dc.identifier.endpage144302-8en
dc.identifier.issn2469-9950
dc.identifier.issued14en
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage144302-1en
dc.identifier.urihttps://hdl.handle.net/10468/4952
dc.identifier.volume95en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/11/SIRG/E2113/IE/Thermoelectric properties of complex bulk materials from first principles/en
dc.relation.urihttps://link.aps.org/doi/10.1103/PhysRevB.95.144302
dc.rights© 2017 American Physical Societyen
dc.subjectAnharmonic lattice dynamicsen
dc.subjectFerroelectricityen
dc.subjectFirst-principles calculationsen
dc.subjectLattice thermal conductivityen
dc.subjectPeierls transitionen
dc.subjectPhase transitionsen
dc.subjectPhononsen
dc.subjectThermoelectric effectsen
dc.titleFerroelectric phase transition and the lattice thermal conductivity of Pb1-xGexTe alloysen
dc.typeArticle (peer-reviewed)en
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