Topological materials with band-crossing points exhibit interesting electronic characteristics and have special applications in electronic devices. However, to further facilitate the experimental detection of the signatures of these band crossings, topological materials with a large linear energy range around the band-crossing points need to be found, which is challenging. Here, via first-principle approaches, we report that the previously prepared P6/mmm-type CrB2 material is a topological metal with one pair of 1D band-crossing points, that is, nodal lines, in the kz= 0 plane, and one pair of 0D band-crossing points, that is, triple points, along the A-Γ-A' paths. Remarkably, around these band-crossing points, a large linear energy range (larger than 1 eV) was found and the value was much larger than that found in previously studied materials with a similar linear crossing. The pair of nodal lines showed obvious surface states, which show promise for experimental detection. The effect of the spin-orbit coupling on the band-crossing points was examined and the gaps induced by spin-orbit coupling were found to be up to 69 meV. This material was shown to be phase stable in theory and was synthesized in experiments, and is therefore a potential material for use in investigating nodal lines and triple points.
Keywords: CrB2 material; DFT; P6/mmm; electronic structures; linear band crossings; spin–orbit coupling; topological metal.