Evolution of the Structural, Topological, and Superconducting Properties of Tellurium under Pressure

Elemental tellurium (Te), with its intrinsic chirality and nontrivial electronic topology, stands at the forefront of condensed matter physics as a canonical platform for investigating the nexus of crystalline symmetry, Weyl physics, and emergent superconductivity. However, unresolved questions regarding Te’s high-pressure structures and topological states necessitate its reexamination. Herein, we, guided and validated by available experimental data, present a systematic study of Te’s structural, topological, and superconducting properties up to 300 GPa using first-principles calculations and intelligent structural searches. We identify a more complete phase transition sequence, reconciling prior controversies on R3̅ m, and further reveal a novel I4/mmm phase at 65 GPa and a final Fm3̅ m phase above 275 GPa. An analysis of the band structure, Z2 topological…