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

TL;DR

This paper introduces a combined density functional theory and ghost-rotationally-invariant slave-boson method for accurately modeling correlated materials, improving predictions of structural and electronic properties.

Contribution

It develops a charge self-consistent DFT+gRISB framework that enhances the description of correlated materials like SrVO3 and NiO compared to previous methods.

Findings

Accurately predicts equilibrium volume and effective mass for SrVO3.

Successfully describes charge transfer and Mott-Hubbard bands in NiO.

Results align well with experimental data.

Abstract

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 SrVO$_3$ and NiO, representing prototypical correlated metals and charge-transfer insulators. For SrVO$_3$, 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.