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Bibliographic Details
Main Authors:	Pulkkinen, Aki, Kothalawala, Veenavee Nipunika, Suzuki, Kosuke, Barbiellini, Bernardo, Nokelainen, Johannes, Chiu, Wei-Chi, Singh, Bahadur, Lin, Hsin, Pandey, Alok K., Yabuuchi, Naoaki, Tsuji, Naruki, Sakurai, Yoshiharu, Sakurai, Hiroshi, Minár, Ján, Bansil, Arun
Format:	Preprint
Published:	2025
Subjects:	Materials Science
Online Access:	https://arxiv.org/abs/2506.02833
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Table of Contents:

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 Na$_3$Bi from the expected ionic charge of +1 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 6p relativistic states onto Na sites.

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