Vacancy-Controlled Superconductivity in Rock-Salt Carbides: Towards Predictive Modelling of Real-World Superconductors
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arXiv
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| Hauptverfasser: | , , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866915333543034880 |
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| author | Di Cataldo, Simone Cursio, William Boeri, Lilia |
| author_facet | Di Cataldo, Simone Cursio, William Boeri, Lilia |
| contents | We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition evolutionary structure prediction. Studying superconducting trends across the entire transition-metal series, we find that, when the rock-salt stoichiometric phase is dynamically or thermodynamically unstable, carbon-vacant structures identified through unbiased structure prediction permit to reconcile theoretical calculations with experimental trends. Our integrated use of structure prediction and electron-phonon calculations defines a general framework for realistic modelling of superconductors shaped by non-equilibrium synthesis routes and defect tolerance. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_07768 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Vacancy-Controlled Superconductivity in Rock-Salt Carbides: Towards Predictive Modelling of Real-World Superconductors Di Cataldo, Simone Cursio, William Boeri, Lilia Superconductivity We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition evolutionary structure prediction. Studying superconducting trends across the entire transition-metal series, we find that, when the rock-salt stoichiometric phase is dynamically or thermodynamically unstable, carbon-vacant structures identified through unbiased structure prediction permit to reconcile theoretical calculations with experimental trends. Our integrated use of structure prediction and electron-phonon calculations defines a general framework for realistic modelling of superconductors shaped by non-equilibrium synthesis routes and defect tolerance. |
| title | Vacancy-Controlled Superconductivity in Rock-Salt Carbides: Towards Predictive Modelling of Real-World Superconductors |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2506.07768 |