2024/11/12 by Yanyong Wang, Wang, Yanyong, Manuel Engel +21 · 4 citations
Chemistry · Materials Science · #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity (cond-mat.supr-con) #Thermal Expansion and Ionic Conductivity #Thermal properties of materials
paper · pdf · doi:10.48550/arxiv.2411.08192
openalex publication_date 2024/11/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/02
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.