Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866914013229613056 |
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| author | Radevych, Danylo Shishidou, Tatsuya Weinert, Michael Margine, Elena R. Kolmogorov, Aleksey N. Mazin, Igor I. |
| author_facet | Radevych, Danylo Shishidou, Tatsuya Weinert, Michael Margine, Elena R. Kolmogorov, Aleksey N. Mazin, Igor I. |
| contents | We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation of angular-momentum-resolved electron-phonon matrix elements and McMillan-Hopfield parameters of not only elemental transition metals but also their compounds. The results are benchmarked against full-potential linearized augmented plane wave calculations, showing excellent agreement. We further outline a practical route to extract atom- and symmetry-type-resolved electron-phonon coupling constants. By enabling the use of RMTA descriptors within high-throughput workflows, this framework significantly lowers the computational cost of screening candidate superconductors, providing a valuable tool for materials discovery. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_21281 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors Radevych, Danylo Shishidou, Tatsuya Weinert, Michael Margine, Elena R. Kolmogorov, Aleksey N. Mazin, Igor I. Superconductivity We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation of angular-momentum-resolved electron-phonon matrix elements and McMillan-Hopfield parameters of not only elemental transition metals but also their compounds. The results are benchmarked against full-potential linearized augmented plane wave calculations, showing excellent agreement. We further outline a practical route to extract atom- and symmetry-type-resolved electron-phonon coupling constants. By enabling the use of RMTA descriptors within high-throughput workflows, this framework significantly lowers the computational cost of screening candidate superconductors, providing a valuable tool for materials discovery. |
| title | Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2508.21281 |