High-pressure allotropes of tellurium: Evolutionary structure prediction
- 1LSPM–CNRS
- 2Université Sorbonne Paris Nord
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.
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BibTeX
@misc{solozhenko2026highpressure,
title = {{High-pressure allotropes of tellurium: Evolutionary structure prediction}},
author = {Vladimir L. Solozhenko},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008552/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008552/v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - High-pressure allotropes of tellurium: Evolutionary structure prediction
AU - Vladimir L. Solozhenko
PY - 2026
DA - 2026/09/09
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008552/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008552/v1
AB - 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.
ER -