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arXiv · 2406.04636

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

Tsung-Han Lee·Corey Melnick·Ran Adler·Xue Sun·Yongxin Yao·Nicola Lanatà·Gabriel Kotliar
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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.

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Tsung-Han Lee, Corey Melnick, Ran Adler, Xue Sun, Yongxin Yao, Nicola Lanatà, Gabriel Kotliar. 2024-06-07. Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials. https://doi.org/10.1103/physrevb.110.115126

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