The unexpected binding and superconductivity in SbH4 at high pressure

Abstract

The semimetal antimony (Sb) element doped into hydrogen has been performed theoretically to explored high-pressure crystal structure and superconductivity of antimony hydrides. The unexpected stoichiometry ${\text{SbH}}_{\text{4}}$ with $P{6}_3/mmc$ symmetry is found to have most negative enthalpy and embody the coexistence of covalent and ionic bonds. It is a metallic phase and stable in the pressure ranges of 127-300 GPa. Furthermore, a superconducting critical temperature ($T_c$) of 106 K is obtained at 150 GPa by employing the Allen-Dynes modified McMillan equation. In addition, an extrusive distinguishing feature is the presence of soft phonon modes, which is primary contribution to the strength of electron-phonon coupling.

14 pages, 4 figures