Acoustic deformation potentials of n -type PbTe from first principles

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dc.contributor.author Murphy, Aoife R.
dc.contributor.author Murphy-Armando, Felipe
dc.contributor.author Fahy, Stephen
dc.contributor.author Savić, Ivana
dc.date.accessioned 2019-10-06T21:32:37Z
dc.date.available 2019-10-06T21:32:37Z
dc.date.issued 2018-08-03
dc.identifier.citation Murphy, A. R., Murphy-Armando, F., Fahy, S. and Savić, I. (2018) 'Acoustic deformation potentials of $n$-type PbTe from first principles', Physical Review B, 98(8), 085201 (12pp). DOI: 10.1103/PhysRevB.98.085201 en
dc.identifier.volume 98 en
dc.identifier.issued 8 en
dc.identifier.startpage 1 en
dc.identifier.endpage 12 en
dc.identifier.issn 2469-9950
dc.identifier.uri http://hdl.handle.net/10468/8711
dc.identifier.doi 10.1103/PhysRevB.98.085201 en
dc.description.abstract We calculate the uniaxial and dilatation acoustic deformation potentials Lu and Ld of the conduction band L valleys of PbTe from first principles, using the local density approximation (LDA) and hybrid functional (HSE03) exchange-correlation functionals. We find that the choice of a functional does not substantially affect the effective band masses and deformation potentials as long as a physically correct representation of the conduction band states near the band gap has been obtained. Fitting of the electron-phonon matrix elements obtained in density functional perturbation theory (DFPT) with the LDA excluding spin-orbit interaction (SOI) gives L u = 7.0 eV and L d = 0.4 eV. Computing the relative shifts of the L valleys induced by strain with the HSE03 functional including SOI gives L u = 5.5 eV and L d = 0.8 eV, in good agreement with the DFPT values. Our calculated values of L u agree fairly well with experiment (∼3–4.5 eV). The computed values of L d are substantially smaller than those obtained by fitting electronic transport measurements (∼17–22 eV), indicating that intravalley acoustic phonon scattering in PbTe is much weaker than previously thought. en
dc.description.sponsorship Marie-Curie Action COFUND (Starting Investigator Research Grant No. 11/SIRG/E2113) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.uri https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.085201
dc.rights ©2019 American Physical Society. All rights reserved. Physical Review B™ is a trademark of the American Physical Society, registered in the United States, Canada, European Union, and Japan. The APS Physics logo and Physics logo are trademarks of the American Physical Society. Information about registration may be found here. Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. en
dc.rights.uri https://journals.aps.org/legal en
dc.subject Electrical conductivity en
dc.subject Electron-phonon coupling en
dc.subject Electronic structure en
dc.subject Density functional theory en
dc.subject Condensed matter and materials physics en
dc.title Acoustic deformation potentials of n -type PbTe from first principles en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Ivana Savic, Tyndall National Insitute, Dyke Parade, University College Cork, Cork, Ireland. +353-21-490-3000 Email:ivana.savic@tyndall.ie en
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.contributor.funder Science Foundation Ireland en
dc.contributor.funder Marie-Curie Action COFUND en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review B en
dc.internal.IRISemailaddress ivana.savic@tyndall.ie en
dc.identifier.articleid 085201 en
dc.relation.project info:eu-repo/grantAgreement/SFI/SFI Investigator Programme/15/IA/3160/IE/Thermoelectric efficiency of IV-VI and V2-VI3 materials driven near phase transitions/ en
dc.identifier.eissn 2469-9969


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