Prediction of Dirac semimetals and hourglass surface states in stacked hydrogenated Xenes ( X=Sn and Pb)

Abstract

Based on density-functional theory calculations and symmetry analysis, topological Dirac semimetals (DSMs) and exotic hourglass surface states are predicted in stacked hydrogenated stanene and plumbene [Xenes ($X$ = Sn and Pb)]. Two types of topologically nontrivial DSMs are predicted in the hydrogenated Xene crystals, with the two most stable stacking patterns, respectively. The Dirac points in SnH are found occurring along the three- or sixfold (screw) rotation axes due to the inversion of the Sn $5s$ ($5{p}_{z}$) and Sn $5{p}_{x,y}$ bands. The unique Fermi arcs are observed on the surfaces parallel to the rotation axes in the crystals. Very specially, the nonsymmorphic symmetry of a glide-mirror plane in the hydrogenated Xene crystals gives rise to exotic hourglass surface states which can lead to a giant value of spin-Hall conductivity and make the crystals be ideal systems applied in prospective dissipationless spintronics. The topological nature of the both types of the DSMs is identified by the calculations of the ${\mathrm{Z}}_{2}$ indexes. Phase transitions from topologically nontrivial DSM states to normal insulators (NIs) or to other types of DSMs are also investigated. Our work provides an ideal material platform for carrying out DSMs and a comprehensive study for understanding how DSMs evolve from two-dimensional NIs or quantum spin Hall materials.