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Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics

Publication ,  Journal Article
Li, CW; Ma, J; Cao, HB; May, AF; Abernathy, DL; Ehlers, G; Hoffmann, C; Wang, X; Hong, T; Huq, A; Gourdon, O; Delaire, O
Published in: Physical Review B - Condensed Matter and Materials Physics
December 29, 2014

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 in both SnTe and PbTe show a clear asymmetry in the first nearest-neighbor (1NN) peak, which increases with temperature, in agreement with recent experimental reports. 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. These results provide clear evidence for large-amplitude anharmonic phonons associated with the resonant bonding leading to the ferroelectric instability.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

December 29, 2014

Volume

90

Issue

21

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Li, C. W., Ma, J., Cao, H. B., May, A. F., Abernathy, D. L., Ehlers, G., … Delaire, O. (2014). Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics. Physical Review B - Condensed Matter and Materials Physics, 90(21). https://doi.org/10.1103/PhysRevB.90.214303
Li, C. W., J. Ma, H. B. Cao, A. F. May, D. L. Abernathy, G. Ehlers, C. Hoffmann, et al. “Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics.” Physical Review B - Condensed Matter and Materials Physics 90, no. 21 (December 29, 2014). https://doi.org/10.1103/PhysRevB.90.214303.
Li CW, Ma J, Cao HB, May AF, Abernathy DL, Ehlers G, et al. Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics. Physical Review B - Condensed Matter and Materials Physics. 2014 Dec 29;90(21).
Li, C. W., et al. “Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics.” Physical Review B - Condensed Matter and Materials Physics, vol. 90, no. 21, Dec. 2014. Scopus, doi:10.1103/PhysRevB.90.214303.
Li CW, Ma J, Cao HB, May AF, Abernathy DL, Ehlers G, Hoffmann C, Wang X, Hong T, Huq A, Gourdon O, Delaire O. Anharmonicity and atomic distribution of SnTe and PbTe thermoelectrics. Physical Review B - Condensed Matter and Materials Physics. 2014 Dec 29;90(21).

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

December 29, 2014

Volume

90

Issue

21

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences