Acoustic deformation potentials of n -type PbTe from first principles
dc.contributor.author | Murphy, Aoife R. | |
dc.contributor.author | Murphy-Armando, Felipe | |
dc.contributor.author | Fahy, Stephen B. | |
dc.contributor.author | Savić, Ivana | |
dc.contributor.funder | Science Foundation Ireland | en |
dc.contributor.funder | Marie-Curie Action COFUND | en |
dc.date.accessioned | 2019-10-06T21:32:37Z | |
dc.date.available | 2019-10-06T21:32:37Z | |
dc.date.issued | 2018-08-03 | |
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.description.status | Peer reviewed | en |
dc.description.version | Published Version | en |
dc.format.mimetype | application/pdf | en |
dc.identifier.articleid | 085201 | en |
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.doi | 10.1103/PhysRevB.98.085201 | en |
dc.identifier.eissn | 2469-9969 | |
dc.identifier.endpage | 12 | en |
dc.identifier.issn | 2469-9950 | |
dc.identifier.issued | 8 | en |
dc.identifier.journaltitle | Physical Review B | en |
dc.identifier.startpage | 1 | en |
dc.identifier.uri | https://hdl.handle.net/10468/8711 | |
dc.identifier.volume | 98 | en |
dc.language.iso | en | en |
dc.publisher | American Physical Society | 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.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 |