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

Chiu, Wei-Chi; Singh, Bahadur; Mardanya, Sougata; Nokelainen, Johannes; Agarwal, Amit; Lin, Hsin; Lane, Christopher; Pussi, Katariina; Barbiellini, Bernardo; Bansil, Arun

doi:10.3390/condmat5020039

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

Journal Article · Sat Jun 06 00:00:00 EDT 2020 · Condensed Matter

DOI:https://doi.org/10.3390/condmat5020039· OSTI ID:1739990

Chiu, Wei-Chi ^[1]; Singh, Bahadur ^[1]; Mardanya, Sougata ^[2]; Nokelainen, Johannes ^[3]; Agarwal, Amit ^[2]; Lin, Hsin ^[4];

^[5]; Pussi, Katariina ^[3];

^[6]; Bansil, Arun ^[1]

Northeastern Univ., Boston, MA (United States)
Indian Inst. of Technology, Kanpur (India)
LUT Univ., Lappeenranta (Finland)
Academia Sinica, Taipei (Taiwan)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)
Northeastern Univ., Boston, MA (United States); LUT Univ., Lappeenranta (Finland)

Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its 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 Na₃Bi_xSb_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 Na₃Bi.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; FG02-07ER46352

OSTI ID:: 1739990

Report Number(s):: LA-UR-20-22775

Journal Information:: Condensed Matter, Vol. 5, Issue 2; ISSN 2410-3896

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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

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