TernaryWeyl semimetal NbIrTe4 proposed from first-principles calculation

Based on first-principles band-structure calculations, we predict that an inversion-breaking, stoichiometric single crystal NbIrTe4 is a Weyl semimetal candidate. Without spin-orbit coupling (SOC), we find that there are only eight Weyl points in the k(z) = 0 plane. The separation between Weyl points of opposite chiralities is determined by the magnitude of the band inversion. When considering the SOC, NbIrTe4 hosts 16 Weyl points in the whole Brillouin zone. Actually, there are only three irreducible Weyl points and two of them are type-II Weyl points. Finally, the surface-state Fermi arc structures on (001) surface are also obtained. The results on the surface correspond with the properties in the bulk.