First-principles design of ambient-pressure Mg$_x$B$_2$C$_2$ and Na$_x$BC superconductors
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866911037407625216 |
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| author | Tomassetti, Charlsey R. Gochitashvili, Daviti Renskers, Christopher Margine, Elena R. Kolmogorov, Aleksey N. |
| author_facet | Tomassetti, Charlsey R. Gochitashvili, Daviti Renskers, Christopher Margine, Elena R. Kolmogorov, Aleksey N. |
| contents | We employ ab initio modeling to investigate the possibility of attaining high-temperature conventional superconductivity in ambient-pressure materials based on the known MgB$_2$C$_2$ and recently proposed thermodynamically stable NaBC ternary compounds. The constructed $(T,P_M)$ phase diagrams (M = Mg or Na) indicate that these layered metal borocarbides can be hole-doped via thermal deintercalation that has been successfully used in previous experiments to produce Li$_y$BC ($y=1>x\gtrsim0.5$) samples. The relatively low temperature threshold required to trigger NaBC desodiation may help prevent the formation of defects shown recently to be detrimental to the electron-phonon coupling in the delithiated LiBC analog. According to our numerical solutions of the anisotropic full-bandwidth Migdal-Eliashberg equations, the proposed Mg$_x$B$_2$C$_2$ and Na$_x$BC materials exhibit superconducting critical temperatures between 43 K and 84 K. At the same time, we demonstrate that buckling of defect-free honeycomb BC layers, favored in heavily-doped Na$_x$BC compounds, can substantially reduce or effectively suppress the materials' potential for MgB$_2$-type superconductivity. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_09347 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles design of ambient-pressure Mg$_x$B$_2$C$_2$ and Na$_x$BC superconductors Tomassetti, Charlsey R. Gochitashvili, Daviti Renskers, Christopher Margine, Elena R. Kolmogorov, Aleksey N. Superconductivity We employ ab initio modeling to investigate the possibility of attaining high-temperature conventional superconductivity in ambient-pressure materials based on the known MgB$_2$C$_2$ and recently proposed thermodynamically stable NaBC ternary compounds. The constructed $(T,P_M)$ phase diagrams (M = Mg or Na) indicate that these layered metal borocarbides can be hole-doped via thermal deintercalation that has been successfully used in previous experiments to produce Li$_y$BC ($y=1>x\gtrsim0.5$) samples. The relatively low temperature threshold required to trigger NaBC desodiation may help prevent the formation of defects shown recently to be detrimental to the electron-phonon coupling in the delithiated LiBC analog. According to our numerical solutions of the anisotropic full-bandwidth Migdal-Eliashberg equations, the proposed Mg$_x$B$_2$C$_2$ and Na$_x$BC materials exhibit superconducting critical temperatures between 43 K and 84 K. At the same time, we demonstrate that buckling of defect-free honeycomb BC layers, favored in heavily-doped Na$_x$BC compounds, can substantially reduce or effectively suppress the materials' potential for MgB$_2$-type superconductivity. |
| title | First-principles design of ambient-pressure Mg$_x$B$_2$C$_2$ and Na$_x$BC superconductors |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2407.09347 |