Type-II Dirac states in full Heusler compounds XInPd2 (X = Ti, Zr, and Hf)

Abstract

We predict three full Heusler compounds XInPd2 (X = Zr, Hf, and Ti) to be potential candidates for type-II Dirac semimetals. The crystal symmetry of these compounds have appropriate chemical environment with a unique interplay of inversion, time-reversal, and mirror symmetries. These symmetries help to give six pairs of type-II Dirac nodes on the C4-rotation axis, closely located at/near the Fermi level. Using first-principles calculations, symmetry arguments, and crystal-field splitting analysis, we illustrate the occurrence of such Dirac nodes in these compounds. Bulk Fermi surfaces have been studied to understand the Lorentz symmetry breaking and Lifshitz transition (LT) of Fermi surfaces. Bulk nodes are projected on the (001) and (111) surfaces, which form the surface Fermi arcs, that can further be detected by probes such as angle resolved photo-emission and scanning tunneling spectroscopy. By analyzing the evolution of arcs with changing chemical potential, we prove the fragile nature and the absence of topological protection of the Dirac arcs. Our predicted compounds overcome the limitations of the previously reported PtTe2 class of compounds. © 2019 American Physical Society.