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

TL;DR

This paper predicts that the full Heusler compounds XInPd2 (X = Ti, Zr, Hf) are potential type-II Dirac semimetals with unique symmetry properties, surface states, and Fermi surface features, expanding the class of topological materials.

Contribution

The study introduces three new full Heusler compounds as type-II Dirac semimetals, demonstrating their symmetry-driven Dirac nodes and surface Fermi arcs through first-principles calculations.

Findings

Presence of six pairs of type-II Dirac nodes near the Fermi level.

Surface Fermi arcs that are fragile and lack topological protection.

Overcomes limitations of previously known PtTe2 class compounds.

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 symmetry. These symmetries help to give six pairs of type-II Dirac nodes on the C_4 rotation axis, closely located at/near the Fermi level. Using first principle 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.