Discovering topological phases in gray-Tin
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866912862464638976 |
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| author | Harsha, Gaurav Dirnböck, Selina Gull, Emanuel Vlček, Vojtěch Zgid, Dominika |
| author_facet | Harsha, Gaurav Dirnböck, Selina Gull, Emanuel Vlček, Vojtěch Zgid, Dominika |
| contents | Non-trivial topological phases often emerge in narrow-gap semiconductors with a delicate blend of spin-orbit coupling and electron correlation. The diamond-lattice allotrope of Sn ($α$-Sn) exemplifies this behavior, hosting multiple topological phases that can be tuned by small distortions in the lattice. Despite rapid experimental progress, theoretical descriptions of $α$-Sn lack predictive power and rely mainly on tight-binding models and density functional theory with uncontrolled approximations. We employ first-principles fully self-consistent, relativistic GW (scGW) to overcome these limitations. The scGW recovers the experimentally observed zero-gap semiconductor and the strain-induced topological insulator and Dirac semimetal phases, while also predicting new trivial and topological insulators and a Dirac semimetal phase, further demonstrating the versatility of $α$-Sn for band engineering. Additionally, we propose a robust diagnostic of topological behavior based on a combined analysis of band and orbital-occupation dispersions, tailored for correlated methods where standard mean-field-based topological invariants fall short. Our findings pave the way for studying a broad class of topological materials using accurate first-principles methods beyond density functional theory. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2511_22740 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Discovering topological phases in gray-Tin Harsha, Gaurav Dirnböck, Selina Gull, Emanuel Vlček, Vojtěch Zgid, Dominika Strongly Correlated Electrons Materials Science Non-trivial topological phases often emerge in narrow-gap semiconductors with a delicate blend of spin-orbit coupling and electron correlation. The diamond-lattice allotrope of Sn ($α$-Sn) exemplifies this behavior, hosting multiple topological phases that can be tuned by small distortions in the lattice. Despite rapid experimental progress, theoretical descriptions of $α$-Sn lack predictive power and rely mainly on tight-binding models and density functional theory with uncontrolled approximations. We employ first-principles fully self-consistent, relativistic GW (scGW) to overcome these limitations. The scGW recovers the experimentally observed zero-gap semiconductor and the strain-induced topological insulator and Dirac semimetal phases, while also predicting new trivial and topological insulators and a Dirac semimetal phase, further demonstrating the versatility of $α$-Sn for band engineering. Additionally, we propose a robust diagnostic of topological behavior based on a combined analysis of band and orbital-occupation dispersions, tailored for correlated methods where standard mean-field-based topological invariants fall short. Our findings pave the way for studying a broad class of topological materials using accurate first-principles methods beyond density functional theory. |
| title | Discovering topological phases in gray-Tin |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2511.22740 |