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First-principles electron-phonon interactions with self-consistent Hubbard interaction: Application to transparent conducting oxides

Wooil Yang1,2, Sabyasachi Tiwari2,3, Feliciano Giustino2,3,*, and Young-Woo Son1,†

  • *Contact author: fgiustino@oden.utexas.edu
  • †Contact author: hand@kias.re.kr

Phys. Rev. B 112, 075203 – Published 12 August, 2025

DOI: https://doi.org/10.1103/w2y5-rl8s

Abstract

The ab initio computational method known as Hubbard-corrected density functional theory (DFT+U) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical properties are closely linked to electronic structures, the Hubbard-corrected density functional perturbation theory (DFPT+U) can calculate them at the same level of accuracy. To investigate the effects of U on electron-phonon (el-ph) interactions, we implemented DFPT+U with a Hartree-Fock-based pseudohybrid functional formalism to determine U self-consistently and applied our method to compute optical and transport properties of transparent conductive oxides of CdO and ZnO. For CdO, we find that opening a band gap due to U restores the long-range Fröhlich interaction and that its calculated mobility and absorption spectrum are in excellent agreement with experiments. For ZnO where a band gap already appears at the DFT level, DFPT+U brings the results into much closer alignment with experiment, thus demonstrating improved accuracy of our method in dealing with el-ph interactions in these technologically important materials.

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