Crystalline topological Dirac semimetal phase in rutile structure β'-PtO2
Abstract
Based on first-principles calculations and symmetry analysis, we propose that a transition metal rutile oxide, in particular β'-PtO2, can host a three-dimensional topological Dirac semimetal phase. We find that β'-PtO2 possesses a linked nodal rings structure when spin-orbit coupling is neglected. Incorporating spin-orbit coupling gaps the nodal rings, while preserving a single pair of three-dimensional Dirac points protected by a screw rotation symmetry. This Dirac point is created by a band inversion of two d bands, which is a realization of a DSM phase in correlated electron systems. Moreover, a mirror plane in the momentum space carries a nontrivial mirror Chern number nM = -2, which distinguishes β'-PtO2 from the Dirac semimetals known so far, such as Na3Bi and Cd3As2. If we apply a perturbation that breaks the rotation symmetry and preserves the mirror symmetry, the Dirac points are gapped and the system becomes a topological crystalline insulator.
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