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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.11350 |
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| _version_ | 1866913169007443968 |
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| author | Álvarez, Á. A. Carrasco Giantomassi, M. Lihm, J. Allemand, G. E. Mignolet, M. Verstraete, M. Poncé, S. |
| author_facet | Álvarez, Á. A. Carrasco Giantomassi, M. Lihm, J. Allemand, G. E. Mignolet, M. Verstraete, M. Poncé, S. |
| contents | Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena. In numerous applications, the interaction between electrons and lattice vibrations, known as electron-phonon coupling, can be of significant importance. In that regard, we extend the EPW package to be able to interpolate the electron-phonon matrix elements combining perturbation theory and maximally localized Wannier functions. This allows to use dense momentum grids at a reasonable computational cost when computing electron-phonon-related quantities and physical properties. We validate our implementation considering ferromagnetic iron and nickel, where we explore the phonon induced mass enhancement and Eliashberg spectral function finding different importance of each spin channel for both compounds. Furthermore, we evaluate the carrier resistivity at finite temperatures for both systems, considering the role of the magnetic phase in carrier transport. Our findings indicate that in the case of Fe, the primary contributor to resistivity is electron-phonon scattering. In contrast, for Ni, electron-phonon scattering constitutes less than one-third of the resistivity, underscoring a fundamental difference in the transport properties of the two systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_11350 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electron-phonon coupling in magnetic materials using the local spin density approximation Álvarez, Á. A. Carrasco Giantomassi, M. Lihm, J. Allemand, G. E. Mignolet, M. Verstraete, M. Poncé, S. Materials Science Computational Physics Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena. In numerous applications, the interaction between electrons and lattice vibrations, known as electron-phonon coupling, can be of significant importance. In that regard, we extend the EPW package to be able to interpolate the electron-phonon matrix elements combining perturbation theory and maximally localized Wannier functions. This allows to use dense momentum grids at a reasonable computational cost when computing electron-phonon-related quantities and physical properties. We validate our implementation considering ferromagnetic iron and nickel, where we explore the phonon induced mass enhancement and Eliashberg spectral function finding different importance of each spin channel for both compounds. Furthermore, we evaluate the carrier resistivity at finite temperatures for both systems, considering the role of the magnetic phase in carrier transport. Our findings indicate that in the case of Fe, the primary contributor to resistivity is electron-phonon scattering. In contrast, for Ni, electron-phonon scattering constitutes less than one-third of the resistivity, underscoring a fundamental difference in the transport properties of the two systems. |
| title | Electron-phonon coupling in magnetic materials using the local spin density approximation |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.11350 |