Anomalous thermal transport governed by strong phonon-electron scattering and electron-hole compensation in
Phys. Rev. B 114, 194305 – Published 20 October, 2026
DOI: https://doi.org/10.1103/dbfy-8859
Abstract
Titanium diboride () is a representative ultrahigh-temperature ceramic and topological semimetal with exceptional mechanical and thermal properties. However, a comprehensive understanding of its intrinsic thermal transport mechanisms remains lacking. Here, we present a systematic first-principles investigation of the coupled electron and phonon thermal transport in . We find that strong phonon-electron scattering suppresses the phonon thermal conductivity by nearly a factor of 5 even at room temperature, resulting in an unusually weak temperature () dependence rather than the conventional behavior. In contrast to common metals, the electronic thermal conductivity increases monotonically even in the high-temperature regime, driven by the anomalous energy dependence of the carrier lifetime associated with a pronounced dip in the electronic density of states near the Fermi level. Moreover, the symmetry-protected topological band crossings near the Fermi energy promote substantial electron-hole compensation, which enhances the electronic thermal conductivity and drives the Lorenz number above the Sommerfeld value. Our work establishes a unified picture of heat conduction in and highlights the role of its topological multiband electronic structure in shaping anomalous thermal transport.