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Cited by 155Thermal properties of materialsAdvanced Thermoelectric Materials and DevicesThermal Expansion and Ionic Conductivity

Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

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Xia, Yi·2018·Applied Physics Letters
DOI 10.1063/1.5040887
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Abstract

We perform a first-principles study of lattice thermal transport in PbTe by explicitly considering anharmonicity up to 4th order. To determine the temperature-dependent lattice constant of PbTe beyond quasiharmonic approximation, we introduce a simple yet effective scheme to account for anharmonic phonon renormalization at finite temperature. Moreover, we explicitly compute mode-resolved phonon lifetimes by including both three- and four-phonon scatterings. We find that (1) anharmonic phonon renormalization leads to strong vibrational frequency shifts which improve the agreement between simulated and experimental lattice constants; (2) these frequency shifts lead to a significant increase in lattice thermal conductivity (κl) because of reduced phonon scattering phase space; and (3) four-phonon scatterings are responsible for severe reduction in κl on top of three-phonon scatterings, making κl consistent with experiments. Our results suggest that the predicted κl and its temperature dependence without considering thermal expansion, anharmonic phonon renormalization and four-phonon scatterings could accidentally agree with experiments due to error cancellation. Our study not only deepens the understanding of lattice thermal transport in PbTe but also exemplifies a widely applicable approach to investigate lattice dynamics and thermal transport properties from first-principles calculations including high-order anharmonicity.

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References 45 · Cited by 155

Research works printed but not linked: 40

  1. D. T. Morelli, V. Jovovic, and J. P. Heremans, Phys. Rev. Lett. 101, 035901 (2008).
  2. X. Lu, D. T. Morelli, Y. Xia, F. Zhou, V. Ozolins, H. Chi, X. Zhou, and C. Uher, Advanced Energy Materials 3, 342 (2013).
  3. L.-D. Zhao, S.-H. Lo, Y. Zhang, H. Sun, G. Tan, C. Uher, C. Wolverton, V. P. Dravid, and M. G. Kanatzidis, Nature 508, 373 (2014).
  4. J. He, M. Amsler, Y. Xia, S. S. Naghavi, V. I. Hegde, S. Hao, S. Goedecker, V. Ozoliņš, and C. Wolverton, Phys. Rev. Lett. 117, 046602 (2016).
  5. Y. Pei, X. Shi, A. LaLonde, H. Wang, L. Chen, and G. J. Snyder, Nature 473, 66 (2011).
  6. J. P. Heremans, V. Jovovic, E. S. Toberer, A. Saramat, K. Kurosaki, A. Charoenphakdee, S. Yamanaka, and G. J. Sny- der, Science 321, 554 (2008).
  7. S. N. Girard, J. He, X. Zhou, D. Shoemaker, C. M. Jaworski, C. Uher, V. P. Dravid, J. P. Heremans, and M. G. Kanatzidis, Journal of the American Chemical Society 133, 16588 (2011), pMID: 21902270.
  8. L. D. Zhao, H. J. Wu, S. Q. Hao, C. I. Wu, X. Y. Zhou, K. Biswas, J. Q. He, T. P. Hogan, C. Uher, C. Wolverton, V. P. Dravid, and M. G. Kanatzidis, Energy Environ. Sci. 6, 3346 (2013).
  9. G. Z. Bagieva, G. M. Murtuzov, G. D. Abdinova, E. A. Al- lakhverdiev, and D. S. Abdinov, Inorganic Materials 48, 789 (2012).
  10. A. A. El-Sharkawy, A. M. Abou El-Azm, M. I. Kenawy, A. S. Hillal, and H. M. Abu-Basha, International Journal of Thermo- physics 4, 261 (1983).
  11. E. S. Božin, C. D. Malliakas, P. Souvatzis, T. Proffen, N. A. Spaldin, M. G. Kanatzidis, and S. J. L. Billinge, Science 330, 1660 (2010).
  12. H. Burkhard, G. Bauer, and A. Lopez-Otero, J. Opt. Soc. Am. 67, 943 (1977).
  13. Z. Tian, J. Garg, K. Esfarjani, T. Shiga, J. Shiomi, and G. Chen, Phys. Rev. B 85, 184303 (2012).
  14. T. Shiga, J. Shiomi, J. Ma, O. Delaire, T. Radzynski, A. Lusakowski, K. Esfarjani, and G. Chen, Phys. Rev. B 85, 155203 (2012).
  15. J. M. Skelton, S. C. Parker, A. Togo, I. Tanaka, and A. Walsh, Phys. Rev. B 89, 205203 (2014).
  16. Y. Xia, J. M. Hodges, M. G. Kanatzidis, and M. K. Y. Chan, Applied Physics Letters 112, 181906 (2018).
  17. D. A. Broido, M. Malorny, G. Birner, N. Mingo, and D. A. Stewart, Appl. Phys. Lett. 91, 231922 (2007).
  18. S. Kastbjerg, N. Bindzus, M. Søndergaard, S. Johnsen, N. Lock, M. Christensen, M. Takata, M. A. Spackman, and B. Brummer- stedt Iversen, Advanced Functional Materials 23, 5477 (2013).
  19. A. H. Romero, E. K. U. Gross, M. J. Verstraete, and O. Hellman, Phys. Rev. B 91, 214310 (2015).
  20. C. W. Li, O. Hellman, J. Ma, A. F. May, H. B. Cao, X. Chen, A. D. Christianson, G. Ehlers, D. J. Singh, B. C. Sales, and O. Delaire, Phys. Rev. Lett. 112, 175501 (2014).
  21. Y. Chen, X. Ai, and C. A. Marianetti, Phys. Rev. Lett. 113, 105501 (2014).
  22. T. Shiga, T. Murakami, T. Hori, O. Delaire, and J. Shiomi, Applied Physics Express 7, 041801 (2014).
  23. G. A. S. Ribeiro, L. Paulatto, R. Bianco, I. Errea, F. Mauri, and M. Calandra, Phys. Rev. B 97, 014306 (2018).
  24. T. Feng and X. Ruan, Phys. Rev. B 93, 045202 (2016).
  25. T. Feng, L. Lindsay, and X. Ruan, Phys. Rev. B 96, 161201 (2017).
  26. P. Souvatzis, O. Eriksson, M. Katsnelson, and S. Rudin, Com- putational Materials Science 44, 888 (2009).
  27. I. Errea, M. Calandra, and F. Mauri, Phys. Rev. B 89, 064302 (2014).
  28. O. Hellman, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B 84, 180301 (2011).
  29. T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015).
  30. A. van Roekeghem, J. Carrete, and N. Mingo, Phys. Rev. B 94, 020303 (2016).
  31. F. Zhou, W. Nielson, Y. Xia, and V. Ozoliņš, Phys. Rev. Lett. 113, 185501 (2014).
  32. F. Zhou, W. Nielson, Y. Xia, and V. Ozolins, ArXiv e-prints (2018), arXiv:1805.08904 [physics.comp-ph]. · arXiv
  33. O. Hellman, P. Steneteg, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B 87, 104111 (2013).
  34. J. M. Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids (Clarendon Press, 1960).
  35. W. Li, J. Carrete, N. A. Katcho, and N. Mingo, Computer Physics Communications 185, 1747 (2014).
  36. M. Omini and A. Sparavigna, Physica B: Condensed Matter 212, 101 (1995).
  37. M. Omini and A. Sparavigna, Phys. Rev. B 53, 9064 (1996).
  38. W. Cochran, R. A. Cowley, G. Dolling, and M. M. Elcombe, Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences 293, 433 (1966).
  39. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  40. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).

Authors
Xia, Y.
Affiliations
Argonne National Laboratory (US)
Corresponding author
Xia, Yi
ORCID
Xia, Yi
Venue
Applied Physics Letters
Publisher
AIP Publishing
Published
2018-08-13
Volume
113
Issue
7
ISSN
  • 0003-6951 (ISSN-L)
  • 1077-3118
DOI
10.1063/1.5040887
OpenAlex
W2887930760
Cited by
155
References
45
Citations by year
2026: 10 · 2025: 26 · 2024: 18 · 2023: 33 · 2022: 17 · 2021: 19 · 2020: 18 · 2019: 11 · 2018: 3
FWCI
4.76
Type
journal article
Language
en
Open access
Locations
  • Applied Physics Letters (publishedVersion)
  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
Funders
U.S. Department of Energy (DE-AC02-06CH11357)
Topics
  • Physical Sciences › Materials Science › Materials Chemistry › Thermal properties of materials
  • Physical Sciences › Materials Science › Materials Chemistry › Advanced Thermoelectric Materials and Devices
  • Physical Sciences › Materials Science › Materials Chemistry › Thermal Expansion and Ionic Conductivity
Keywords
PbTe, lattice thermal conductivity, quartic anharmonicity, four-phonon scattering, three-phonon scattering, phonon lifetime, vibrational frequency shifts, lattice dynamics, thermoelectric materials

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