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    Probing the semiconductor–Dirac-semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering

    Aki Pulkkinen1,*, Veenavee Nipunika Kothalawala2, Kosuke Suzuki3, Bernardo Barbiellini2,4,5, Johannes Nokelainen2,4,5, Wei-Chi Chiu4,5, Bahadur Singh6, Hsin Lin7, Alok K. Pandey8 et al.

    Naoaki Yabuuchi8, Naruki Tsuji9, Yoshiharu Sakurai9, Hiroshi Sakurai3, Ján Minár1, and Arun Bansil4,5

    • *Contact author: apulkkin@ntc.zcu.cz

    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 Na3Bi 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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