Probing the semiconductor–Dirac-semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering
Phys. Rev. B 111, 235145 – Published 26 June, 2025
DOI: https://doi.org/10.1103/nwrs-tmf2
Abstract
We discuss electron redistribution during the semiconductor-to-Dirac semimetal transition in Na-Sb-Bi alloys using x-ray Compton scattering experiments combined with first-principles electronic structure modeling. A robust signature of the semiconductor-to-Dirac semimetal transition is identified in the spherically averaged Compton profile. We demonstrate how the number of electrons involved in this transition can be estimated to provide a novel descriptor for quantifying the strength of spin-orbit coupling responsible for driving the transition. The associated theoretical deviation of the Born charge of Na in from the expected ionic charge of is found to be consistent with the corresponding experimental value of about 10%. Our study also shows the sensitivity of the Compton scattering technique toward capturing the spillover of Bi relativistic states onto Na sites.