Temperature effects on the electronic band structure of PbTe from first principles

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dc.contributor.authorQuerales-Flores, José D.
dc.contributor.authorCao, Jiang
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavić, Ivana
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2019-09-10T15:58:46Z
dc.date.available2019-09-10T15:58:46Z
dc.date.issued2019-05-23
dc.description.abstractWe report a fully ab initio calculation of the temperature dependence of the electronic band structure of PbTe. We address two main features relevant for the thermoelectric figure of merit: the temperature variations of the direct gap and the difference in energies of the two topmost valence band maxima located at L and Σ. We account for the energy shift of the electronic states due to thermal expansion, as well as electron-phonon interaction computed using the nonadiabatic Allen-Heine-Cardona formalism within density functional perturbation theory and the local density approximation. We capture the increase of the direct gap with temperature in very good agreement with experiment. We also predict that the valence band maxima at L and Σ become aligned at ∼600–700K. We find that both thermal expansion and electron-phonon interaction have a considerable effect on these temperature variations. The Fan-Migdal and Debye-Waller terms are of almost equal magnitude but have an opposite sign, and the delicate balance of these terms gives the correct band shifts. The electron-phonon induced renormalization of the direct gap is produced mostly by high-frequency optical phonons, while acoustic phonons are also responsible for the alignment of the valence band maxima at L and Σ.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid055405en
dc.identifier.citationQuerales-Flores, J. D., Cao, J., Fahy, S. and Savić, I. (2019) 'Temperature effects on the electronic band structure of PbTe from first principles', Physical Review Materials, 3(5), 055405. (11pp.) DOI: 10.1103/PhysRevMaterials.3.055405en
dc.identifier.doi10.1103/PhysRevMaterials.3.055405en
dc.identifier.eissn2475-9953
dc.identifier.endpage11en
dc.identifier.issued5en
dc.identifier.journaltitlePhysical Review Materialsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/8508
dc.identifier.volume3en
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/prmaterials/abstract/10.1103/PhysRevMaterials.3.055405
dc.rights©2019 American Physical Societyen
dc.subjectElectrical conductivityen
dc.subjectElectron-phonon couplingen
dc.subjectElectronic structureen
dc.subjectFirst-principles calculationsen
dc.subjectThermoelectric effectsen
dc.subjectCrystalline systemsen
dc.subjectNarrow band gap systemsen
dc.subjectThermoelectric systemsen
dc.subjectDensity functional theoryen
dc.titleTemperature effects on the electronic band structure of PbTe from first principlesen
dc.typeArticle (peer-reviewed)en
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