2025/05/13 by Yang, Wooil, Tiwari, Sabyasachi, Giustino, Feliciano +1 · 5 citations
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2505.08269
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.