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

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dc.contributor.author Murphy, Ronan M.
dc.contributor.author Murray, Éamonn D.
dc.contributor.author Fahy, Stephen B.
dc.contributor.author Savić, Ivana
dc.date.accessioned 2017-11-06T15:51:17Z
dc.date.available 2017-11-06T15:51:17Z
dc.date.issued 2017-04-06
dc.identifier.citation Murphy, 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.95.144302 en
dc.identifier.volume 95 en
dc.identifier.issued 14 en
dc.identifier.startpage 144302-1 en
dc.identifier.endpage 144302-8 en
dc.identifier.issn 2469-9950
dc.identifier.uri http://hdl.handle.net/10468/4952
dc.identifier.doi 10.1103/PhysRevB.95.144302
dc.description.abstract We 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.sponsorship Department of Education and Learning, Northern Ireland (Investigators Programme No. 15/1A/3160.) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.uri https://link.aps.org/doi/10.1103/PhysRevB.95.144302
dc.rights © 2017 American Physical Society en
dc.subject Anharmonic lattice dynamics en
dc.subject Ferroelectricity en
dc.subject First-principles calculations en
dc.subject Lattice thermal conductivity en
dc.subject Peierls transition en
dc.subject Phase transitions en
dc.subject Phonons en
dc.subject Thermoelectric effects en
dc.title Ferroelectric phase transition and the lattice thermal conductivity of Pb1-xGexTe alloys en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Ivana Savic, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: i.savic@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2017-11-06T15:32:09Z
dc.description.version Published Version en
dc.internal.rssid 417776508
dc.internal.rssid 406321681
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Department of Education and Learning, Northern Ireland en
dc.contributor.funder FP7 People: Marie-Curie Actions en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review B en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress i.savic@tyndall.ie en
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/11/SIRG/E2113/IE/Thermoelectric properties of complex bulk materials from first principles/ en

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