2013/12/20 by Yue Chen, Xinyuan Ai, Chris A. Marianetti +1 · 51 citations
Materials Science · Physics and Astronomy · #Advanced Thermoelectric Materials and Devices #Anharmonicity #Condensed matter physics #Inelastic neutron scattering #Inelastic scattering #Lattice (music) #Neutron scattering #Nonlinear system #Phase-change materials and chalcogenides #Phonon #Physics #Quantum mechanics #Scattering #Spectral line #Statistical physics #Thermal properties of materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.113.105501
published in Physical Review Letters 113(10), 105501 (American Physical Society)
arxiv created 2013/12/20 · openalex publication_date 2014/09/02 · arxiv updated 2014/09/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 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 inelastic neutron scattering measurements. Furthermore, we resolve an 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.