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

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.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2024-09-13
DOI
https://doi.org/10.1103/physrevb.110.115126
Citations
3
Primary Topic
Physics of Superconductivity and Magnetism
Type
article
Field-Weighted Citation Impact
0.93

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article

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

Gabriel Kotliar, Ran Adler, Nicola Lanatà, Yongxin Yao et al.
3 citations
Physical review. B./Physical review. B
Physics of Superconductivity and Magnetism
0.93
article

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

Gabriel Kotliar, Ran Adler, Nicola Lanatà, Yongxin Yao, Corey Melnick, Xue Sun, Tsung-Han Lee
article en
3 citations

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.

Physical review. B./Physical review. BVol. 110(11)
National Chung Cheng University (TW), Rochester Institute of Technology (US), Iowa State University (US), Brookhaven National Laboratory (US), Ames National Laboratory (US), Rutgers Sexual and Reproductive Health and Rights (NL), Flatiron Health (United States) (US), Flatiron Institute (US)
U.S. Department of Energy, Simons Foundation, Ministry of Science and Technology, Taiwan, National Science and Technology Council, Office of Science, Basic Energy Sciences, Advanced Scientific Computing Research
Reduced inequalities
Openalex Percentile: Top 27%
Physics of Superconductivity and Magnetism
0.93
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