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., MgB2), 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.
@article{arxiv.2411.08192,
title = {Accurate Electron-phonon Interactions from Advanced Density Functional Theory},
author = {Yanyong Wang and Manuel Engel and Christopher Lane and Henrique Miranda and Lin Hou and Bernardo Barbiellini and Robert S. Markiewicz and Jian-Xin Zhu and Georg Kresse and Arun Bansil and Jianwei Sun and Ruiqi Zhang},
journal= {arXiv preprint arXiv:2411.08192},
year = {2026}
}