Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics

Phys Rev Lett. 2014 May 2;112(17):175501. doi: 10.1103/PhysRevLett.112.175501. Epub 2014 Apr 30.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Lead / chemistry*
  • Models, Chemical*
  • Neutron Diffraction / methods*
  • Phonons*
  • Semiconductors
  • Tellurium / chemistry*
  • Thermodynamics
  • Tin Compounds / chemistry*

Substances

  • Tin Compounds
  • Lead
  • Tellurium