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| Main Authors: | , , , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2506.02833 |
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| _version_ | 1866918069585051648 |
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| author | 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 |
| author_facet | 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 |
| 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_02833 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Probing the semiconductor-to-dirac semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering 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 Materials Science 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. |
| title | Probing the semiconductor-to-dirac semimetal transition in Na-Sb-Bi alloys with x-ray Compton scattering |
| topic | Materials Science |
| url | https://arxiv.org/abs/2506.02833 |