First-principles Study of Electron-Phonon Interaction in Transparent Conductive Oxides with Self-Consistent Hubbard Corrections

In this talk, we present a method implementation of the Hubbard-corrected density functional perturbation theory (DFPT+U) framework for accurately evaluating phonon-related properties in materials where standard density functional theory (DFT) fails to describe electronic structures reliably. Because lattice dynamics are strongly coupled to electronic structure, incorporating the Hubbard correction ensures a consistent treatment of electron–phonon interactions. Using a self-consistent pseudohybrid formalism to determine U, we apply the method to transparent conducting oxides CdO and ZnO. In CdO, U opens a band gap, restores the long-range Fröhlich interaction, and yields mobility and absorption spectra comparable to experimental results. For ZnO, DFPT+U refines the results toward experimental values, demonstrating the improved accuracy and predictive power of this approach for electron–phonon coupling in oxide materials. The framework extends reliable electron-phonon calculations to systems previously beyond the reach of standard DFT.