Comparative first-principles study of a prototypical Dirac semimetal by GGA and SCAN meta-GGA energy functionals

ORAL

Abstract

Density functional theory is widely used to study topological properties of materials, limitations of the underlying exchange-correlation functionals notwithstanding. In this connection, the recently constructed strongly-constrained-and-appropriately-normed (SCAN) meta-GGA exchange-correlation functional has shown significant improvements in many classes of materials. Here we discuss SCAN-based electronic properties of the prototypical Dirac semimetal Na3Bi and compare our results with those based on the commonly used generalized gradient approximation (GGA). In particular, SCAN yields a spin-orbit coupling driven topological phase transition from the normal insulator to Dirac semimetal state in contrast with the GGA results. SCAN produces Dirac-node locations, Fermi velocities and s-band shift around the Γ point that are in better accord than the GGA predictions with the corresponding experimental results.

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Presenters

  • Wei-Chi Chiu

    • Physics, Northeastern University, Boston, Massachusetts 02115, USA
    • Department of Physics, Northeastern University

Authors

  • Wei-Chi Chiu

    • Physics, Northeastern University, Boston, Massachusetts 02115, USA
    • Department of Physics, Northeastern University

  • Bahadur Singh

    • SZU-NUS Collaborative Center and International Collaborative Laboratory of 2D Materials for Optoelectronic Science & Technology, Engineering Technology Research Center for 2D
    • Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA /SZU-NUS Collaborative Center and International Collaborative Laboratory of 2D Materials for
    • Department of Physics, National University of Singapore
    • SZU-NUS Collaborative Center and International Collaborative Laboratory of 2D Materials for Optoelectronic Science \& Technology, Engineering Technology Research Center for 2
    • Department of Physics, Northeastern University
    • Shenzhen University, Shenzhen, China
    • College of Optoelectronic Engineering, Shenzhen University

  • Johannes Nokelainen

    • Physics, LUT (Finland)
    • LUT
    • Lappeenranta University of Technology
    • Department of Physics, Lappeenranta University of Technology

  • Chenliang Su

    • SZU-NUS Collaborative Center and International Collaborative Laboratory of 2D Materials for Optoelectronic Science & Technology, Engineering Technology Research Center for 2D
    • SZU-NUS Collaborative Center and International Collaborative Laboratory of 2D Materials for Optoelectronic Science \& Technology, Engineering Technology Research Center for 2
    • Shenzhen University, Shenzhen, China
    • SZU-NUS Collaborative Center and International Collaborative, Laboratory of 2D Materials for Optoelectronic Science & Technology, Engineering Technology Research Center for 2

  • Hsin Lin

    • Academia Sinica
    • Institute of Physics, Academia Sinica
    • Physics, Academia Sinica, Taipei 11529, Taiwan
    • Institute of Physics, Academia Sinica, Taipei 11529, Taiwan
    • Physics, Academia Sinica
    • Department of Physics, National University of Singapore
    • National University of Singapore
    • Academia Sinica, Taipei, Taiwan

  • Bernardo Barbiellini

    • Physics, Lappeenranta University of Technology
    • Lappeenranta University of Technology
    • Department of Physics, School of Engineering Science, Lappeenranta University of Technology
    • Physics, School of Engineering Science, Lappeenranta University of Technology, Lappeenranta, Finland

  • Arun Bansil

    • Northeastern University
    • Department of Physics, Northeastern University