Pressure-induced structural phase transition behavior and superconducting properties of antimony

Applying pressure will increase the possibility of inducing superconductivity in elements. In this study, we systematically investigated the electronic structure and superconducting properties of elemental antimony using density functional theory calculations combined with the Allen–Dynes modified McMillan equation. The research confirms that antimony possesses a complex host–guest structure and clarifies its phase transition behavior during compression. External pressure leads to significant changes in the superconducting transition temperature ([Formula: see text]), with antimony transitioning from being nearly non-superconducting at ambient pressure to exhibiting superconductivity under high pressure. Notably, the Sb-IV phase can maintain a metastable state at 10[Formula: see text]GPa, where its [Formula: see text] reaches a peak of 7.91 K. Phonon dispersion curves reveal obvious phonon softening in the Sb-IV phase, and will significantly affect the electron–phonon coupling constant. Further analysis indicates that the evolution of pressure-induced superconductivity stems from the synergistic effect of the electronic density of states and the electron–phonon coupling constant. These findings not only clarify the superconducting behavior of elemental antimony but also provide new research thinking for investigating complex structures through the application of external pressure.