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Open AccessArticle

Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries

1
Department of Physics, Northeastern University, Boston, MA 02115, USA
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Department of Physics, Indian Institute of Technology Kanpur, Kanpur 208016, India
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Department of Physics, School of Engineering Science, LUT University, FI-53851 Lappeenranta, Finland
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Institute of Physics, Academia Sinica, Taipei 11529, Taiwan
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Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
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Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
*
Authors to whom correspondence should be addressed.
Condens. Matter 2020, 5(2), 39; https://doi.org/10.3390/condmat5020039
Received: 5 May 2020 / Revised: 2 June 2020 / Accepted: 3 June 2020 / Published: 6 June 2020
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na 3 Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure. Density-functional-theory based first-principles calculations are playing a key role in understanding the fascinating electronic structure of Na 3 Bi and other topological materials. In particular, the strongly-constrained-and-appropriately-normed (SCAN) meta-generalized-gradient-approximation (meta-GGA) has shown significant improvement over the widely used generalized-gradient-approximation (GGA) scheme in capturing energetic, structural, and electronic properties of many classes of materials. Here, we discuss the electronic structure of Na 3 Bi within the SCAN framework and show that the resulting Fermi velocities and s-band shift around the Γ point are in better agreement with experiments than the corresponding GGA predictions. SCAN yields a purely spin-orbit-coupling (SOC) driven Dirac semimetal state in Na 3 Bi in contrast with the earlier GGA results. Our analysis reveals the presence of a topological phase transition from the Dirac semimetal to a trivial band insulator phase in Na 3 Bi x Sb 1 x alloys as the strength of the SOC varies with Sb content, and gives insight into the role of the SOC in modulating conduction properties of Na 3 Bi. View Full-Text
Keywords: sodium-ion battery; topological Dirac semimetal; Na3Bi; density functional theory sodium-ion battery; topological Dirac semimetal; Na3Bi; density functional theory
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MDPI and ACS Style

Chiu, W.-C.; Singh, B.; Mardanya, S.; Nokelainen, J.; Agarwal, A.; Lin, H.; Lane, C.; Pussi, K.; Barbiellini, B.; Bansil, A. Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries. Condens. Matter 2020, 5, 39.

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