A first-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe

Abstract

Here we introduce a new approach to compute the finite temperature lattice dynamics from first-principles via the newly developed slave mode expansion. We study PbTe where inelastic neutron scattering (INS) reveals strong signatures of nonlinearity as evidenced by anomalous features which emerge in the phonon spectra at finite temperature. Using our slave mode expansion in the classical limit, we compute the vibrational spectra and show remarkable agreement with temperature dependent INS measurements. Furthermore, we resolve experimental controversy by showing that there are no appreciable local nor global spontaneously broken symmetries at finite temperature and that the anomalous spectral features simply arise from two anharmonic interactions. Our approach should be broadly applicable across the periodic table.

References in corpus (5)

• Giant Anharmonic Phonon Scattering in PbTe
• Ab Initio Phonon Dispersions for PbTe
• Lattice dynamics reveals a local symmetry breaking in the emergent dipole phase of PbTe
• Lattice Properties of PbX (X = S, Se, Te): Experimental Studies and ab initio Calculations Including Spin-Orbit Effects
• A slave mode expansion for obtaining ab-initio interatomic potentials

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• Anomalous transverse optic phonons in SnTe and PbTe -- revisited
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• 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