Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

Li, C. W.; Ma, J.; Cao, H. B.; May, A. F.; Abernathy, D. L.; Ehlers, G.; Hoffmann, C.; Wang, X.; Hong, T.; Huq, A.; Gourdon, O.; Delaire, O.

doi:10.1103/PhysRevB.90.214303

Title: Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

Journal Article · Mon Dec 29 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.214303· OSTI ID:1286750

Li, C. W. ^[1]; Ma, J. ^[2]; Cao, H. B. ^[2]; May, A. F. ^[1]; Abernathy, D. L. ^[2]; Ehlers, G. ^[2]; Hoffmann, C. ^[3]; Wang, X. ^[3]; Hong, T. ^[2]; Huq, A. ^[3]; Gourdon, O. ^[4]; Delaire, O. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Lujan Center

The structure and lattice dynamics of rock-salt thermoelectric materials SnTe and PbTe are investigated with single crystal and powder neutron diffraction, inelastic neutron scattering (INS), and first-principles simulations. Our first-principles calculations of the radial distribution function (RDF) in both SnTe and PbTe show a clear asymmetry in the first nearest-neighbor (1NN) peak, which increases with temperature, in agreement with experimental reports (Ref. 1,2). We show that this peak asymmetry for the 1NN Sn–Te or Pb–Te bond results from large-amplitude anharmonic vibrations (phonons). No atomic off-centering is found in our simulations. In addition, the atomic mean square displacements derived from our diffraction data reveal stiffer bonding at the anion site, in good agreement with the partial phonon densities of states from INS, and first-principles calculations. In conclusion, these results provide clear evidence for large-amplitude anharmonic phonons associated with the resonant bonding leading to the ferroelectric instability.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0001299; AC52-06NA25396

OSTI ID:: 1286750

Alternate ID(s):: OSTI ID: 1180716

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 21; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 63 works

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