Accurate Electron-phonon Interactions from Advanced Density Functional Theory
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arXiv
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| Autores principales: | , , , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Materias: | |
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| _version_ | 1866918287796862976 |
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| author | Wang, Yanyong Engel, Manuel Lane, Christopher Miranda, Henrique Hou, Lin Barbiellini, Bernardo Markiewicz, Robert S. Zhu, Jian-Xin Kresse, Georg Bansil, Arun Sun, Jianwei Zhang, Ruiqi |
| author_facet | Wang, Yanyong Engel, Manuel Lane, Christopher Miranda, Henrique Hou, Lin Barbiellini, Bernardo Markiewicz, Robert S. Zhu, Jian-Xin Kresse, Georg Bansil, Arun Sun, Jianwei Zhang, Ruiqi |
| contents | Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy is limited by the accuracy and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex $d$- and $f$-electron materials, where beyond-DFT approaches and empirical corrections, such as the Hubbard $U$, are commonly invoked. Here, using the examples of CoO and NiO, we show how the efficient r2scan density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of empirical parameters. We also demonstrate the ability of r2scan to accurately model phonon-mediated superconducting properties of the main group compounds (e.g., MgB$_2$), with improved electronic bands and phonon dispersions over those of traditional density functionals. Our study provides a pathway for extending the scope of accurate first principles modeling of electron-phonon interactions to encompass complex $d$-electron materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_08192 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Accurate Electron-phonon Interactions from Advanced Density Functional Theory Wang, Yanyong Engel, Manuel Lane, Christopher Miranda, Henrique Hou, Lin Barbiellini, Bernardo Markiewicz, Robert S. Zhu, Jian-Xin Kresse, Georg Bansil, Arun Sun, Jianwei Zhang, Ruiqi Strongly Correlated Electrons Materials Science Superconductivity Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their efficacy is limited by the accuracy and efficiency of the underlying exchange-correlation functionals. These limitations become exacerbated in complex $d$- and $f$-electron materials, where beyond-DFT approaches and empirical corrections, such as the Hubbard $U$, are commonly invoked. Here, using the examples of CoO and NiO, we show how the efficient r2scan density functional correctly captures strong EPC effects in transition-metal oxides without requiring the introduction of empirical parameters. We also demonstrate the ability of r2scan to accurately model phonon-mediated superconducting properties of the main group compounds (e.g., MgB$_2$), with improved electronic bands and phonon dispersions over those of traditional density functionals. Our study provides a pathway for extending the scope of accurate first principles modeling of electron-phonon interactions to encompass complex $d$-electron materials. |
| title | Accurate Electron-phonon Interactions from Advanced Density Functional Theory |
| topic | Strongly Correlated Electrons Materials Science Superconductivity |
| url | https://arxiv.org/abs/2411.08192 |