Anomalous thermal transport in by high-pressure enhanced four-phonon scattering
Phys. Rev. B 113, 064309 – Published 18 February, 2026
DOI: https://doi.org/10.1103/m3rc-9jn2
Abstract
High pressure typically enhances thermal conductivity by strengthening atomic interactions. However, PdS has recently been reported to exhibit an unusual pressure-induced suppression of thermal conductivity, which in turn leads to a remarkable enhancement in its thermoelectric performance at high pressure. These insights motivate the search for additional materials that exhibit anomalous thermal-transport behavior under high pressure. Here, we find that hydrostatic pressure induces an anomalous change in lattice thermal conductivity () in antifluorite structure by density-functional theory and phonon Boltzmann-transport calculations. The lattice thermal conductivity decreases monotonically under pressure, dropping by 72% to at 40 GPa compared to ambient conditions. This anomalous behavior arises from the broadened acoustic branches and the enlarged acoustic-optical (a-o) phonon gap under high pressure, which together intensify phonon scattering. The enhanced anharmonicity under pressure is evidenced by both flattened frozen-phonon potentials and enhanced Grüneisen parameters. This work establishes as a prototypical system for pressure-mediated thermal-transport tuning and highlights phonon scattering as a critical design parameter for engineering materials.