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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.12052 |
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| _version_ | 1866916970952130560 |
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| author | Tatan, Alpin N. Sugino, Osamu |
| author_facet | Tatan, Alpin N. Sugino, Osamu |
| contents | We study new superconductor candidates in functionalized MXenes Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ with $\textit{ab initio}$ calculations based on density functional theory for superconductors (SCDFT). The superconducting transition temperature $(T_c)$ at ambient pressure is predicted to reach 9.48 K (Zr$_2$NS$_2$), with potential further improvements under applied strain. We note that the changes in the profiles of superconducting gap $(Δ)$ and electron-phonon coupling $(λ)$ across the Fermi surface may be influenced by their modified electronic bandstructure components. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_12052 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring functionalized Zr$_2$N and Sc$_2$N MXenes as superconducting candidates with $\textit{ab initio}$ calculations Tatan, Alpin N. Sugino, Osamu Superconductivity Mesoscale and Nanoscale Physics Materials Science We study new superconductor candidates in functionalized MXenes Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ with $\textit{ab initio}$ calculations based on density functional theory for superconductors (SCDFT). The superconducting transition temperature $(T_c)$ at ambient pressure is predicted to reach 9.48 K (Zr$_2$NS$_2$), with potential further improvements under applied strain. We note that the changes in the profiles of superconducting gap $(Δ)$ and electron-phonon coupling $(λ)$ across the Fermi surface may be influenced by their modified electronic bandstructure components. |
| title | Exploring functionalized Zr$_2$N and Sc$_2$N MXenes as superconducting candidates with $\textit{ab initio}$ calculations |
| topic | Superconductivity Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2409.12052 |