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Anomalous thermal softening in FeTi is explained by a novel electronic topological transition. This transition, driven by temperature, alters the Fermi surface and influences phonon behavior.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Computational physics

Background:

  • Phonon behavior in B2-ordered FeTi exhibits anomalous thermal softening of the M_{5}^{-} mode.
  • Existing models of phonon-phonon and electron-phonon interactions at low temperatures fail to explain this phenomenon.

Purpose of the Study:

  • To investigate the underlying mechanism responsible for the anomalous thermal softening of the M_{5}^{-} phonon mode in B2-ordered FeTi.
  • To elucidate the role of electronic structure and temperature-dependent effects.

Main Methods:

  • Ab initio molecular dynamics simulations.
  • Inelastic neutron scattering (INS).
  • Nuclear resonant inelastic X-ray scattering (NRIXS).
  • Computational investigation of the Fermi surface and electronic topological transitions.

Main Results:

  • Observed anomalous thermal softening of the M_{5}^{-} phonon mode in B2-ordered FeTi.
  • Identified a novel thermally driven electronic topological transition (ETT) in the Fermi surface at elevated temperatures.
  • Demonstrated that the ETT leads to increased electronic screening and an unusual temperature dependence of the adiabatic electron-phonon interaction.

Conclusions:

  • The anomalous thermal softening is attributed to a temperature-induced electronic topological transition.
  • The findings reveal a new mechanism linking electronic structure evolution with lattice dynamics.
  • This study provides a deeper understanding of thermal properties in intermetallic compounds like FeTi.