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Thermal conductivity in PbTe from first principles

Romero, A. H. and Gross, E. K. U. and Verstraete, M. J. and Hellman, Olle (2015) Thermal conductivity in PbTe from first principles. Physical Review B, 91 (21). Art. No. 214310. ISSN 1098-0121.

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We investigate the harmonic and anharmonic contributions to the phonon spectrum of lead telluride and perform a complete characterization of how thermal properties of PbTe evolve as temperature increases. We analyze the thermal resistivity's variation with temperature and clarify misconceptions about existing experimental literature. The resistivity initially increases sublinearly because of phase space effects and ultra strong anharmonic renormalizations of specific bands. This effect is the strongest factor in the favorable thermoelectric properties of PbTe, and it explains its limitations at higher T . This quantitative prediction opens the prospect of phonon phase space engineering to tailor the lifetimes of crucial heat carrying phonons by considering different structure or nanostructure geometries. We analyze the available scattering volume between TO and LA phonons as a function of temperature and correlate its changes to features in the thermal conductivity.

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Hellman, Olle0000-0002-3453-2975
Additional Information:© 2015 American Physical Society. Received 20 April 2015; published 29 June 2015. A.H.R. acknowledges the support of the Marie Curie Actions from the European Union in the international incoming fellowships (Grant No. PIIFR-GA-2011-911070) and the Donors of the American Chemical Society Petroleum Research Fund for partial support of this research under contract 54075-ND10. This material is also based upon work supported by the National Science Foundation under Grant No. 1434897. M.J.V. acknowledges an Action de Recherches Concertées (ARC) grant (TheMoTherm # 10/15-03) from the Communauté Française de Belgique, and computer time from CECI, SEGI, and PRACE-2IP and 3IP (EU FP7 Grant Nos. RI-283493 and RI-312763) on Huygens, Hector, and Archer. Support from the Swedish Research Council (VR) program 637-2013-7296 is gratefully acknowledged. Supercomputer resources were provided by the Swedish National Infrastructure for Computing (SNIC).
Funding AgencyGrant Number
European Union Marie Curie ActionsPIIFR-GA-2011-911070
American Chemical Society Petroleum Research Fund54075-ND10
Communauté Française de Belgique10/15-03
European Union (EU) FP7RI-283493
European Union (EU) FP7RI-312763
Swedish Research Council637-2013-7296
Issue or Number:21
Classification Code:PACS: 31.15.E−, 61.48.−c, 71.20.Tx, 78.30.Na
Record Number:CaltechAUTHORS:20150717-121507493
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58921
Deposited By: Tony Diaz
Deposited On:21 Jul 2015 21:44
Last Modified:03 Oct 2019 08:41

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