Superconducting topological Dirac semimetals: $P6/m$-Si${}_6$ and $P6/m$-NaSi${}_6$

Abstract

We theoretically propose that hexagonal silicon-based crystals, $P6/m$-Si${}_6$ and $P6/m$-NaSi${}_6$, are topological Dirac semimetals with superconducting critical temperatures of 12 K and 13 K, respectively, at ambient pressure. Band inversion occurs with the Fu-Kane topological invariant ${\mathbb{Z}}_2=1$, even in the absence of spin-orbit coupling. The Dirac nodes protected by $C_6$ crystal rotational symmetry remain gapless with spin-orbit coupling. Using first-principles calculations, we find pressure-induced topological phase transitions for $P6/m$-Si${}_6$ and $P6/m$-NaSi${}_6$ with critical external pressures of 11.5 GPa and 14.9 GPa, respectively. Above the critical pressures, the Dirac bands are gapped with ${\mathbb{Z}}_2=0$, while the superconducting states and the crystal symmetries are retained.Our results may shed light into a search for silicon-based topological materials with superconductivity.

12 pages, 11 figures

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