Ternary Weyl semimetal NbIrTe4 proposed from first-principles calculation

Abstract

Based on first-principles band-structure calculations, we predict that an inversion-breaking, stoichiometric single crystal ${\mathrm{NbIrTe}}_{4}$ 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, ${\mathrm{NbIrTe}}_{4}$ 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.