Heart and diamond Fermi arcs in Pd and Pt oxide topological Dirac semimetals

Abstract

Topological Dirac semimetals (DSMs) exhibit nodal points through which energy bands disperse linearly in three-dimensional (3D) momentum space, a 3D analogue of graphene. The first experimentally confirmed DSMs with a pair of Dirac points (DPs), Na$_{3}$Bi and Cd$_{3}$As$_{2}$, show topological surface Fermi arc states and exotic magneto-transport properties, boosting the interest in the search for stable and nontoxic DSM materials. Here, based on the {\it ab-initio} band structure calculations we predict a family of palladium and platinum oxides as robust 3D DSMs. The novel topological properties of these compounds are distinct from all other previously reported DSMs, they are rendered by the multiple number of DPs in the compounds. We show that along three unit axes of the cubic lattice there exist three pairs of DPs, which are linked by Fermi arcs on the surface. The Fermi arcs display a Lifshitz transition from a heart- to a diamond-shape upon varying the chemical potential. Corresponding oxides are already available as high-quality single crystals, which is an excellent precondition for the verification of our prediction by photoemission and magneto-transport experiments. Our findings not only predict a number of much robust 3D DSM candidates but also extend DSMs to transition metal oxides, a versatile family of materials, which opens the door to investigate the interplay between DSMs and electronic correlations that is not possible in the previously discovered DSM materials.