First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe

Yue Chen (陈粤), Xinyuan Ai (艾馨元), and C. A. Marianetti
Phys. Rev. Lett. 113, 105501 – Published 2 September 2014
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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 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.

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  • Received 12 January 2014

DOI:https://doi.org/10.1103/PhysRevLett.113.105501

© 2014 American Physical Society

Authors & Affiliations

Yue Chen (陈粤)1,*, Xinyuan Ai (艾馨元)2, and C. A. Marianetti1

  • 1Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027, USA
  • 2Department of Physics, Columbia University, New York, New York 10027, USA

  • *Present address: Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong. Corresponding author. yuechen@hku.hk

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Vol. 113, Iss. 10 — 5 September 2014

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