First-principle investigation of all types of topological nodal lines in a realistic P63/mmc type titanium selenide

Abstract

Abstract Topological nodal line (TNL) materials with one-dimensional band-crossing points (BCPs) exhibit interesting electronic characteristics and have special applications in electronic devices. Normally, based on the slopes of the crossing bands, the BCPs can be divided into two types, i.e., type I and type II nodal points. Based on the combination of the different types of nodal points, the nodal lines (NLs) can be divided into three categories: (i) type I NL, type II NL, and hybrid NL, these being formed by type I nodal points, type II nodal points, and type I and II nodal points, respectively. Compared with the large number of predicted type I NL materials, there are less type II and hybrid NL materials. In this study, it is predicted that P63/mmc type TiSe metal is a topological material which exhibits all types of NL states. Furthermore, the dynamic stability as well as the effect of spin–orbit coupling on the topological signatures are examined. Also, the nontrivial surface states are shown to provide evidence for the occurrence of the NL states. This novel material can be seen as a good platform to use for further investigations on the three types of NLs and diverse fermions.