Acoustic deformation potentials of n -type PbTe from first principles

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dc.contributor.authorMurphy, Aoife R.
dc.contributor.authorMurphy-Armando, Felipe
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavić, Ivana
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderMarie-Curie Action COFUNDen
dc.date.accessioned2019-10-06T21:32:37Z
dc.date.available2019-10-06T21:32:37Z
dc.date.issued2018-08-03
dc.description.abstractWe 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.sponsorshipMarie-Curie Action COFUND (Starting Investigator Research Grant No. 11/SIRG/E2113)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid085201en
dc.identifier.citationMurphy, 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.98.085201en
dc.identifier.doi10.1103/PhysRevB.98.085201en
dc.identifier.eissn2469-9969
dc.identifier.endpage12en
dc.identifier.issn2469-9950
dc.identifier.issued8en
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/8711
dc.identifier.volume98en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo: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.relation.urihttps://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.urihttps://journals.aps.org/legalen
dc.subjectElectrical conductivityen
dc.subjectElectron-phonon couplingen
dc.subjectElectronic structureen
dc.subjectDensity functional theoryen
dc.subjectCondensed matter and materials physicsen
dc.titleAcoustic deformation potentials of n -type PbTe from first principlesen
dc.typeArticle (peer-reviewed)en
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