Topological Dirac semimetal phase in Pd and Pt oxides

Gang Li, Binghai Yan, Zhijun Wang, and Karsten Held
Phys. Rev. B 95, 035102 – Published 3 January 2017

Abstract

Topological Dirac semimetals (DSMs) exhibit nodal points through which energy bands disperse linearly in three-dimensional (3D) momentum space, a 3D analog of graphene. The first experimentally confirmed DSMs with a pair of Dirac points (DPs), Na3Bi and Cd3As2, show topological surface Fermi arc states and exotic magnetotransport properties, boosting the interest in the search for stable and nontoxic DSM materials. Based on density-functional theory and dynamical mean-field theory calculations, we predict a family of palladium and platinum oxides to be robust 3D DSMs with three pairs of Dirac points that are well separated from bulk bands. The Fermi arcs at the surface display a Lifshitz transition upon a continuous change of the chemical potential. Corresponding oxides are already available as high-quality single crystals, an excellent precondition for the verification of our predictions by photoemission and magnetotransport experiments, extending DSMs to the versatile family of transition-metal oxides.

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  • Received 29 February 2016
  • Revised 24 November 2016

DOI:https://doi.org/10.1103/PhysRevB.95.035102

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Gang Li1,2,*, Binghai Yan3,4, Zhijun Wang5, and Karsten Held1

  • 1Institute of Solid State Physics, Vienna University of Technology, A-1040 Vienna, Austria
  • 2School of Physical Science and Technology, ShanghaiTech University, Shanghai 200031, China
  • 3Max Planck Institute for Chemical Physics of Solids, 01187 Dresden, Germany
  • 4Max Planck Institute for the Physics of Complex Systems, 01187 Dresden, Germany
  • 5Department of Physics, Princeton University, Princeton, New Jersey 08544, USA

  • *Author to whom all correspondence should be addressed: gangli.phy@gmail.com

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Vol. 95, Iss. 3 — 15 January 2017

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