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The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTeand PbTe are investigated with inelastic neutron scattering (INS) andfirst-principles calculations. The experiments show that, surprisingly,although SnTe is closer to the ferroelectric instability, phonon spectra inPbTe exhibit a more anharmonic character. This behavior is reproduced infirst-principles calculations of the temperature-dependent phonon self-energy.Our simulations reveal how the nesting of phonon dispersions induces prominentfeatures in the self-energy, which account for the measured INS spectra andtheir temperature dependence. We establish that the phase-space forthree-phonon scattering processes, rather than just the proximity to thelattice instability, is the mechanism determining the complex spectrum of thetransverse-optical ferroelectric mode.

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