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

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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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-06-02
DOI
https://doi.org/10.1103/nwrs-tmf2
Citations
1
Primary Topic
Topological Materials and Phenomena
Type
article
Field-Weighted Citation Impact
1.25

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article

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

Johannes Nokelainen, B. Barbiellini, Bahadur Singh, Aki Pulkkinen et al.
1 citations
Physical review. B./Physical review. B
Topological Materials and Phenomena
1.25
article

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

Johannes Nokelainen, B. Barbiellini, Bahadur Singh, Aki Pulkkinen, Hsin Lin, Wei-Chi Chiu, Kosuke Suzuki, J. Minář, Y. Sakurai, Arun Bansil, Naoaki Yabuuchi, Hiroshi Sakurai, Veenavee Nipunika Kothalawala, Naruki Tsuji, Alok Pandey
article en
1 citations

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 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.

Physical review. B./Physical review. BVol. 111(23)
Tata Institute of Fundamental Research (IN), Northeastern University (US), Gunma University (JP), Yokohama National University (JP), Japan Synchrotron Radiation Research Institute (JP), Institute of Physics, Academia Sinica (TW), Lappeenranta-Lahti University of Technology (FI), Universidad del Noreste (MX), University of West Bohemia in Pilsen (CZ)
China Scholarship Council, Japan Society for the Promotion of Science, Office of Naval Research
Affordable and clean energy
Openalex Percentile: Top 21%
Topological Materials and Phenomena
1.25
DOIOpen Access PDFOpenAlex
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