Topological Materials for Energy Storage

Condensed Matter 5, 39 (2020).

This research connects topological band structure with functional energy-storage materials. First-principles calculations predict a composition-driven transition between a semiconductor and a Dirac semimetal in Na–Sb–Bi sodium-ion anodes. Follow-up x-ray Compton measurements and electronic-structure modeling probe the accompanying charge redistribution and the role of spin–orbit coupling, connecting momentum-space measurements with the predicted topological transition.

Physical Review B 111, 235145 (2025).

Building on the predicted topological transition in bismuth-based sodium-ion anodes, this follow-up combines x-ray Compton scattering with first-principles calculations to probe charge redistribution in Na–Sb–Bi alloys. The measured momentum-density profiles reveal a signature of the semiconductor-to-Dirac-semimetal transition. Comparing experiment with electronic-structure and atomic models links this signature to spin–orbit coupling and the redistribution of Bi 6p states onto Na sites, connecting the original theoretical prediction with an experimentally accessible probe.