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