We present a charge self-consistent density functional theory combined with the ghost-rotationally-invariant slave-boson (DFT+gRISB) formalism for studying correlated materials. This method is applied to SrVO3 and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO3, we demonstrate that DFT+gRISB yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, DFT+gRISB enables the simultaneous description of charge transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original DFT+RISB approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations.
@article{arxiv.2406.04636,
title = {Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials},
author = {Tsung-Han Lee and Corey Melnick and Ran Adler and Xue Sun and Yongxin Yao and Nicola Lanatà and Gabriel Kotliar},
journal= {arXiv preprint arXiv:2406.04636},
year = {2024}
}