Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides

Abstract

Based on first-principle calculations, we show that a family of nonmagnetic materials including TaAs, TaP, NbAs, and NbP are Weyl semimetals (WSM) without inversion centers. We find twelve pairs of Weyl points in the whole Brillouin zone (BZ) for each of them. In the absence of spin-orbit coupling (SOC), band inversions in mirror-invariant planes lead to gapless nodal rings in the energy-momentum dispersion. The strong SOC in these materials then opens full gaps in the mirror planes, generating nonzero mirror Chern numbers and Weyl points off the mirror planes. The resulting surface-state Fermi arc structures on both (001) and (100) surfaces are also obtained, and they show interesting shapes, pointing to fascinating playgrounds for future experimental studies.