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Article Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries Wei-Chi Chiu 1,* , Bahadur Singh 1,* , Sougata Mardanya 2, Johannes Nokelainen 3 , Amit Agarwal 2, Hsin Lin 4, Christopher Lane 5,6 , Katariina Pussi 3, Bernardo Barbiellini 1,3 and Arun Bansil 1 1 2 3 4 5 6 * Correspondence: chiu.w@husky.neu.edu (W.-C.C.); bahadursingh24@gmail.com (B.S.) Received: 5 May 2020; Accepted: 3 June 2020; Published: 6 June 2020 Department of Physics, Northeastern University, Boston, MA 02115, USA; Bernardo.Barbiellini@lut.fi (B.B.); ar.bansil@northeastern.edu (A.B.) Department of Physics, Indian Institute of Technology Kanpur, Kanpur 208016, India; sougataphy@gmail.com (S.M.); amitag@iitk.ac.in (A.A.) Department of Physics, School of Engineering Science, LUT University, FI-53851 Lappeenranta, Finland; Johannes.Nokelainen@lut.fi (J.N.); Katariina.Pussi@lut.fi (K.P.) Institute of Physics, Academia Sinica, Taipei 11529, Taiwan; nilnish@gmail.com Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA; laneca@lanl.gov Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA Abstract: BismuthhasrecentlyattractedinterestinconnectionwithNa-ionbatteryanodesduetoits high volumetric capacity. It reacts with Na to form Na3Bi 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 Na3Bi 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 Na3Bi 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 Na3Bi 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 Na3BixSb1−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 Na3Bi. Keywords: sodium-ion battery; topological Dirac semimetal; Na3Bi; density functional theory 1. Introduction Since lithium is a nonrenewable resource [1], its widespread use in Li-ion batteries can be expected to lead to increasing costs of batteries in the coming years. This has motivated extensive research on Na-ion batteries [2,3] as an alternative to Li based batteries. However, since Na ions have a larger size and greater weight compared to Li ions, they diffuse with greater difficulty through common electrode materials. It is important therefore to develop electrode materials with a high reversible capacity and good conducting properties [4]. This effort can benefit from first-principles computations within the framework of the density functional theory (DFT) [5]. The generalized gradient approximation (GGA) has been extensively used for identifying many classes of topological materials [6–9] and their novel applications [10] including electrodes Condens. Matter 2020, 5, 39; doi:10.3390/condmat5020039 www.mdpi.com/journal/condensedmatterPDF Image | Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries
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