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

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, rather than just the proximity to the lattice instability, is the mechanism determining the complex spectrum of the transverse-optical ferroelectric mode.

References in corpus (6)

• Giant Anharmonic Phonon Scattering in PbTe
• Temperature dependent effective potential method for accurate free energy calculations of solids
• High three dimensional thermoelectric performance from low dimensional bands
• Microscopic mechanism of low thermal conductivity in lead-telluride
• Ab Initio Phonon Dispersions for PbTe
• Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of PbTe

Cited by in corpus (41)

• Second order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
• Thermal Anharmonic Effects in PbTe from First Principles
• Intrinsic localized mode and low thermal conductivity of PbSe
• Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials
• Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
• Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
• First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides
• MCViNE -- An object oriented Monte Carlo neutron ray tracing simulation package
• The Cold Neutron Chopper Spectrometer at the Spallation Neutron Source - A Review of the first 8 Years of Operation
• DYNASOR -- A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations
• Phonon anharmonicity: a pertinent review of recent progress and perspective
• Magnetic Control of Soft Chiral Phonons in PbTe
• Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles
• Correlated local dipoles in PbTe
• Chiral Phonons with Giant Magnetic Moments in a Topological Crystalline Insulator
• Strong anharmonicity and high thermoelectric efficiency in high temperature SnS from first-principles
• Soft phonons and ultralow lattice thermal conductivity in the Dirac semimetal Cd3As2
• From atomic layer to the bulk: low-temperature atomistic structure, ferroelectric and electronic properties of SnTe films
• An Inelastic X-Ray investigation of the Ferroelectric Transition in SnTe
• Revisiting PbTe to identify how thermal conductivity is really limited
• Broadband Phonon Scattering in PbTe-based Materials Driven Near the Ferroelectric Phase Transition by Strain or Alloying
• The Anharmonic Origin of the Giant Thermal Expansion of NaBr
• Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles
• Electronic Instability and Anharmonicity in SnSe
• Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile TiO${}_2$
• Active learning-assisted neutron spectroscopy with log-Gaussian processes
• phq: a Fortran code to compute phonon quasiparticle properties and dispersions
• Mode-coupling theory of lattice dynamics for classical and quantum crystals
• Introduction to High-Resolution Inelastic X-Ray Scattering
• Finite temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations
• Anomalous transverse optic phonons in SnTe and PbTe -- revisited
• Unusual phonon density of states and response to the superconducting transition in the In-doped topological crystalline insulator Pb${}_{0.5}$Sn${}_{0.5}$Te
• LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
• $\beta$-As${}_2$Te${}_3$: Pressure-Induced 3D Dirac Semi-Metal
• Matryoshka Phonon Twinning in alpha-GaN
• Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion
• Electron-phonon coupling and superconductivity in the doped topological-crystalline insulator (Pb${}_{0.5}$Sn${}_{0.5}$)${}_{1-x}$In${}_x$Te
• Anharmonic coherent dynamics of the soft phonon mode of a PbTe crystal
• Low-energy phonons and superconductivity in Sn${}_{0.8}$In${}_{0.2}$Te
• Neutron scattering studies of complex lattice dynamics in energy materials
• Data-Driven Exploration and Insights into Temperature-Dependent Phonons in Inorganic Materials