Wei-Chi Chiu

Wei-Chi Chiu


Research Focus & Metrics

Academic Career Length

7Years (2020-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

View All Publications
6 June 2020 in Condensed Matter
Verified
Journal Article
Open access
PDF file
WCWei-Chi Chiu
Wei-Chi Chiu
BSBahadur Singh
Bahadur Singh
SMSougata Mardanya
Sougata Mardanya
JNJohannes Samuli Nokelainen
Johannes Samuli Nokelainen
AAAmit Agarwal
Amit Agarwal
ABArun Bansil
Arun Bansil
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.