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Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics
Oak Ridge National Lab, TN 37831 USA .
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Oak Ridge National Lab, TN 37831 USA .
Oak Ridge National Lab, TN 37831 USA .
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2014 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 112, no 17, 175501- p.Article in journal (Refereed) Published
Abstract [en]

The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The experiments show that, surprisingly, although SnTe is closer to the ferroelectric instability, phonon spectra in PbTe exhibit a more anharmonic character. This behavior is reproduced in first-principles calculations of the temperature-dependent phonon self-energy. Our simulations reveal how the nesting of phonon dispersions induces prominent features in the self-energy, which account for the measured INS spectra and their temperature dependence. We establish that the phase space for three-phonon scattering processes, combined with the proximity to the lattice instability, is the mechanism determining the complex spectrum of the transverse-optic ferroelectric mode.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 112, no 17, 175501- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-107454DOI: 10.1103/PhysRevLett.112.175501ISI: 000335816700014OAI: diva2:724315
Available from: 2014-06-12 Created: 2014-06-12 Last updated: 2014-06-25

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