Type-II Dirac fermions in the PtSe${}_2$ class of transition metal dichalcogenides

Abstract

Recently, a new "type-II" Weyl fermion, which exhibits exotic phenomena such as angle-dependent chiral anomaly, was discovered in a new phase of matter where electron and hole pockets contact at isolated Weyl points. [Nature \textbf{527}, 495 (2015)] This raises an interesting question whether its counterpart, i.e., type-II \textit{Dirac} fermion, exists in real materials. Here, we predict the existence of symmetry-protected type-II Dirac fermions in a class of transition metal dichalcogenide materials. Our first-principles calculations on PtSe${}_2$ reveal its bulk type-II Dirac fermions which are characterized by strongly tilted Dirac cones, novel surface states, and exotic doping-driven Lifshitz transition. Our results show that the existence of type-II Dirac fermions in PtSe${}_2$-type materials is closely related to its structural $P\bar{3}m1$ symmetry, which provides useful guidance for the experimental realization of type-II Dirac fermions and intriguing physical properties distinct from those of the standard Dirac fermions known before.

12 pages, 3 figures

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• Computing topological invariants without inversion symmetry
• Weyl semimetals from noncentrosymmetric topological insulators
• Type-II Topological Dirac Semimetals: Theory and Materials Prediction (VAl3 family)

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