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Temperature-dependent Fano response and higher-order anharmonicity in single-crystal tellurium

Peng Wu1,*, Yifan Li1, Ying Zhang1, Lidong Zhang2, Ranran Zhang3, Zhanfeng Liu2,†, and Tongrui Li4,‡

  • *Contact author: pengwoo@ncepu.edu.cn
  • †Contact author: lzfeng23@ustc.edu.cn
  • ‡Contact author: trlee@ustc.edu.cn

Phys. Rev. B 114, 134301 – Published 3 September, 2026

DOI: https://doi.org/10.1103/b5cq-y1p9

Abstract

Single-crystal tellurium provides an elemental platform for examining how electron-phonon coupling and anharmonic phonon scattering appear in Raman spectra and lattice thermal transport. Here, we combine temperature-dependent Raman spectroscopy with first-principles calculations to investigate the phonon response and heat transport of trigonal Te. The calculated electronic structures are strongly modified by spin-orbit coupling, whereas the phonon spectra obtained with and without spin-orbit coupling show only minor differences. Raman measurements reveal a pronounced Fano asymmetry of the A1 mode at low temperature, indicating interference between a discrete phonon and an electronic continuum. The inverse asymmetry parameter 1/q decreases toward the Lorentzian limit upon warming, showing that the Fano interference becomes less pronounced at elevated temperatures. Mode-resolved frozen-phonon calculations show that the in-plane E1 and A1 displacements produce appreciable phonon-induced electronic band responses near the H point, where the low-energy bands have strong px/py character, whereas the E2 displacement produces a weaker response. The temperature-dependent Raman shifts and linewidths are described within a Balkanski-type anharmonic framework, with the linewidths indicating appreciable higher-order anharmonic contributions for selected optical modes. First-principles thermal-transport calculations further show that four-phonon scattering shortens the lifetimes of low-frequency heat-carrying phonons and reduces the lattice thermal conductivity. These results clarify the distinct roles of the mode-selective Fano response and anharmonic phonon scattering in the Raman spectra and lattice thermal transport of single-crystal Te.

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