Hubbard-U-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
Abstract
Although the density functional theory plus Hubbard U correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon g matrices has received limited attention. Here, we implement an algorithm that integrates DFT+U method with the finite-displacement method for the calculations of phonons and electron-phonon g matrices. The Hubbard U corrections are applied not only to electronic and phonon structures, but, more importantly, also to electron-phonon g matrices. We demonstrate our algorithm in two prototypical correlated materials: infinite-layer nickelates LaNiO2 and ruthenium dioxide RuO2. We find that: i) While the Hubbard U corrections weakly increase the electron-phonon interaction of 20% hole-doped LaNiO2, its total electron-phonon coupling remains small and is insufficient to account for the observed superconducting transition temperature of about 10-30 K. Our results contrast with the recent work showing that the full GW corrections yield an elevated electron-phonon coupling of 20% hole-doped LaNiO2 five times larger than its DFT value. We attribute this discrepancy to the differences in the Fermi surface topology between DFT+U and GW methods. ii) The inclusion of Hubbard U corrections eliminates the imaginary phonon modes of RuO2 under strain on the TiO2 substrate and substantially reduces the electron-phonon coupling. Our results alleviate the discrepancy between the reported large theoretical electron-phonon coupling and the low superconducting transition temperature observed experimentally. Our work provides an algorithm that fully includes the Hubbard U corrections on electron-phonon properties of correlated materials, and highlights the importance of Fermi surface shape and correlation effects on phonon spectrum and electron-phonon g matrices.
Versions
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BibTeX
@misc{chen2026hubbarducorrected,
title = {{Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method}},
author = {Jiale Chen and Youyou Tu and Chengliang Xia and Jin Zhao and Hanghui Chen},
howpublished = {arXiv},
year = {2026},
month = aug,
doi = {10.48550/arxiv.2605.20985},
eprint = {2605.20985},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.20985},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Hubbard-U-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
AU - Jiale Chen
AU - Youyou Tu
AU - Chengliang Xia
AU - Jin Zhao
AU - Hanghui Chen
PY - 2026
DA - 2026/08/21
PB - arXiv
DO - 10.48550/arxiv.2605.20985
UR - https://arxiv.org/abs/2605.20985
AB - Although the density functional theory plus Hubbard U correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon g matrices has received limited attention. Here, we implement an algorithm that integrates DFT+U method with the finite-displacement method for the calculations of phonons and electron-phonon g matrices. The Hubbard U corrections are applied not only to electronic and phonon structures, but, more importantly, also to electron-phonon g matrices. We demonstrate our algorithm in two prototypical correlated materials: infinite-layer nickelates LaNiO_2 and ruthenium dioxide RuO_2. We find that: i) While the Hubbard U corrections weakly increase the electron-phonon interaction of 20% hole-doped LaNiO_2, its total electron-phonon coupling remains small and is insufficient to account for the observed superconducting transition temperature of about 10-30 K. Our results contrast with the recent work showing that the full GW corrections yield an elevated electron-phonon coupling of 20% hole-doped LaNiO_2 five times larger than its DFT value. We attribute this discrepancy to the differences in the Fermi surface topology between DFT+U and GW methods. ii) The inclusion of Hubbard U corrections eliminates the imaginary phonon modes of RuO_2 under strain on the TiO_2 substrate and substantially reduces the electron-phonon coupling. Our results alleviate the discrepancy between the reported large theoretical electron-phonon coupling and the low superconducting transition temperature observed experimentally. Our work provides an algorithm that fully includes the Hubbard U corrections on electron-phonon properties of correlated materials, and highlights the importance of Fermi surface shape and correlation effects on phonon spectrum and electron-phonon g matrices.
ER -