Origin of anomalous anharmonic lattice dynamics of lead telluride

Abstract

The origin of the anomalous anharmonic lattice dynamics of lead telluride is investigated using molecular dynamics simulations with interatomic force constants (IFCs) up to quartic terms obtained from first principles. The calculations reproduce the peak asymmetry of the radial distribution functions and the double peaks of transverse optical phonon previously observed with neutron diffraction and scattering experiments. They are identified to be due to the extremely large nearest-neighbor cubic IFCs in the [100] direction. The outstanding strength of the nearest-neighbor cubic IFCs relative to the longer-range ones explains the reason why the distortion in the radial distribution function is local.

References in corpus (4)

• Giant Anharmonic Phonon Scattering in PbTe
• 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 (6)

• Thermal Anharmonic Effects in PbTe from First Principles
• Correlated local dipoles in PbTe
• Revisiting PbTe to identify how thermal conductivity is really limited
• Temperature-induced dephasing in high-order harmonic generation from solids
• Anharmonic phonon behavior via irreducible derivatives: self-consistent perturbation theory and molecular dynamics
• Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations