Journal
PHYSICAL REVIEW LETTERS
Volume 112, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.112.175501
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division
- U.S. DOE, Basic Energy Sciences, Materials Sciences and Engineering Division
- U.S. DOE, Office of Basic Energy Sciences, Materials Sciences and Engineering Division
- S3TEC Energy Frontier Research Center
- Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. DOE
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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.
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