Node-Surface and Node-Line Fermions From Nonsymmorphic Lattice Symmetries

Abstract

We propose a kind of novel topological quantum state of semimetals in a quasi-one-dimensional (1D) crystals BaMX${}_3$ (M = V, Nb or Ta; X = S or Se) family by using symmetry analysis and first principles calculation. We find that in BaVS${}_3$ the valence and conduction bands are degenerate in the $k_z=\ddot{I}€/c$ plane ($c$ is the lattice constant along $\hat{z}$ axis) of the Brillouin Zone (BZ). These nodal points form a node-surface and they are protected by a nonsymmorphic crystal symmetry consisting of a two-fold rotation about the $\hat{z}$ axis and a half-translation along the same $\hat{z}$ axis. The band degeneracy in the node-surface is lifted in BaTaS${}_3$ by including strong spin-orbit coupling (SOC) of Ta. The node-surface is reduced into 1D node-lines along the high-symmetry paths $k_x=0$ and $k_x$ = $\pm \sqrt{3}{k}_y$ on the $k_z=\ddot{I}€/c$ plane. These node-lines are robust against SOC and guaranteed by the symmetries of $P{6}_3/mmc$ space group. These node-line states are entirely different from previous proposals which are based on the accidental band touchings. We also propose a useful material design for realizing topological node-surface and node-line semimetals.

11 pages, 7 figures