Year: 2026
Type: preprint
Abstract: The high-pressure structural evolution of elemental tellurium in the 30–400 GPa range has been systematically investigated using the USPEX evolutionary algorithm combined with first-principles density functional theory calculations. The constructed enthalpy–pressure diagram reveals a previously unresolved phase transition sequence Im-3m → I4/mmm (P63/mmc) → Fm-3m that reconciles long-standing discrepancies in the literature. The body-centered cubic Im-3m allotrope was identified as the thermodynamically stable ground state from 30 to 290 GPa. Above 290 GPa, it becomes energetically unfavorable, yielding to two competitive lower-symmetry structures: I4/mmm (stable) and P63/mmc (low-energy metastable). A distinct crossover occurs at 330 GPa, stabilizing the dense face-centered cubic Fm-3m allotrope. The results provide a definitive structural framework for understanding the pressure-dependent properties of tellurium, and a fertile ground for exploring the intricate interplay between crystal structure, electronic topology, and emergent quantum phenomena in elemental systems under pressure.
Source: ChemRxiv
Author: Vladimir L. Solozhenko
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7212031435