Coexistence of four-band nodal rings and triply-degenerate nodal points in centrosymmetric metal diborides

Abstract: Topological metals with protected band-crossing points have been attracting great interest. Here we report novel topological band features in a family of metal diboride materials. Using first- principles calculations, we show that these materials are metallic, and close to Fermi level, there appears coexistence of one pair of nodal rings and one pair of triply-degenerate nodal points (TNPs). The nodal ring here is distinct from the previously studied ones in that its formation requires four entangled bands, not just two as in previous cases, hence it is termed as a four-band nodal ring (FNR). Remarkably, we show that FNR features Dirac-cone-like surface states, in contrast to the usual drumhead surface states for two-band nodal rings. Due to the presence of inversion symmetry, the TNP here is also different from those discussed previously in inversion-asymmetric systems. Especially, when spin-orbit coupling is included, the TNP here transforms into a novel Dirac point that is close to the borderline between the type-I and type-II Dirac point categories. We discuss their respective symmetry protections, and construct effective models for their characterization. The large linear energy range (> 2 eV) in these materials should facilitate the experimental detection of the signatures of these nontrivial band crossings.