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

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dc.contributor.author Querales-Flores, José D.
dc.contributor.author Cao, Jiang
dc.contributor.author Fahy, Stephen B.
dc.contributor.author Savić, Ivana
dc.date.accessioned 2019-09-10T15:58:46Z
dc.date.available 2019-09-10T15:58:46Z
dc.date.issued 2019-05-23
dc.identifier.citation Querales-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.3.055405 en
dc.identifier.volume 3 en
dc.identifier.issued 5 en
dc.identifier.startpage 1 en
dc.identifier.endpage 11 en
dc.identifier.uri http://hdl.handle.net/10468/8508
dc.identifier.doi 10.1103/PhysRevMaterials.3.055405 en
dc.description.abstract We 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.uri https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.055405
dc.rights ©2019 American Physical Society en
dc.subject Electrical conductivity en
dc.subject Electron-phonon coupling en
dc.subject Electronic structure en
dc.subject First-principles calculations en
dc.subject Thermoelectric effects en
dc.subject Crystalline systems en
dc.subject Narrow band gap systems en
dc.subject Thermoelectric systems en
dc.subject Density functional theory en
dc.title Temperature effects on the electronic band structure of PbTe from first principles en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother José D. Querales-Flores,Tyndall National Institute, University College Cork, Cork, Ireland. +353-21-490-3000 Email: jose.querales@tyndall.ie en
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review Materials en
dc.internal.IRISemailaddress jose.querales@tyndall.ie en
dc.identifier.articleid 055405 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 2475-9953

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