Charge self-consistent density functional theory plus ghost rotationally invariant slave-boson theory for correlated materials

Abstract

We present a charge self-consistent density functional theory combined with the ghost rotationally invariant slave-boson ($\mathrm{DFT}+\mathrm{gRISB}$) formalism for studying correlated materials. This method is applied to ${\mathrm{SrVO}}_3$ and NiO, representing prototypical correlated metals and charge-transfer insulators. For ${\mathrm{SrVO}}_3$, we demonstrate that $\mathrm{DFT}+\mathrm{gRISB}$ yields an accurate equilibrium volume and effective mass close to experimentally observed values. Regarding NiO, $\mathrm{DFT}+\mathrm{gRISB}$ enables the simultaneous description of charge-transfer and Mott-Hubbard bands, significantly enhancing the accuracy of the original $\mathrm{DFT}+\mathrm{RISB}$ approach. Furthermore, the calculated equilibrium volume and spectral function reasonably agree with experimental observations.