From Nodal Chain Semimetal to Weyl Semimetal in HfC

Abstract

Based on first-principles calculations and effective model analysis, we propose that the WC-type HfC, in the absence of spin-orbit coupling (SOC), can host a three-dimensional nodal chain semimetal state. Distinguished from the previous material IrF_{4} [T. Bzdusek et al., Nature 538, 75 (2016)], the nodal chain here is protected by mirror reflection symmetries of a simple space group, while in IrF_{4} the nonsymmorphic space group with a glide plane is a necessity. Moreover, in the presence of SOC, the nodal chain in WC-type HfC evolves into Weyl points. In the Brillouin zone, a total of 30 pairs of Weyl points in three types are obtained through the first-principles calculations. Besides, the surface states and the pattern of the surface Fermi arcs connecting these Weyl points are studied, which may be measured by future experiments.