Lattice Dynamics Across the High‐Pressure Phase Transition in CrTe

ABSTRACT High‐pressure physics provides a powerful means of tuning interatomic interactions, enabling the discovery of novel structural and physical phenomena in materials. Chromium telluride, a transition metal chalcogenide, is particularly responsive to such external stimuli, exhibiting a broad spectrum of pressure‐, temperature‐, and stoichiometry‐dependent properties. One of its defining features is a pressure‐induced structural transition from a NiAs‐type to an MnP‐type phase at approximately 13 GPa, as experimentally reported by previous literature. In this work, we use density functional theory to investigate how the thermal properties — specifically, the lattice thermal conductivity — evolve across this structural transition. The complex interplay between structure and magnetism under pressure highlights the highly tunable and anisotropic nature of CrTe.