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The structural and electronic properties of the tin-rich compound NaSn 5 were investigated under pressures of up to 10 GPa on the basis of the evolutionary algorithm (EA) technique coupled with first-principles total energy calculations. Upon compression, the known metallic tetragonal P 4̅2 1  m phase transforms into a metallic hexagonal P 6/ mmm phase at 1.85 GPa accompanied by an unusual change in the existing form of Sn atoms. The P 6/ mmm phase can be interpreted as a quasi-layered sandwich structure with two Sn layers and one sodium layer. The presence of softening phonon modes and the existence of Fermi pockets together with the obvious Fermi surface nesting indicate a strong electron-phonon coupling (EPC) and thus potential superconductivity in the P 6/ mmm phase. The strong EPC in the P 6/ mmm phase is mainly attributed to the phonons from Sn1 atoms together with electrons from the Sn1 p  y  and Sn1 p  z  states. The calculated superconducting critical temperature T  c of the P 6/ mmm phase is 5.91 K at 1.85 GPa. This study provides a new clue for designing intercalated compounds with superconductivity.

Pressure-Induced Structural Phase Transition and Superconductivity in NaSn5

Pressure-Induced Structural Phase Transition and Superconductivity in NaSn₅