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| Hauptverfasser: | , , , , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Online-Zugang: | https://arxiv.org/abs/2406.04636 |
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| _version_ | 1866914948538433536 |
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| author | Lee, Tsung-Han Melnick, Corey Adler, Ran Sun, Xue Yao, Yongxin Lanatà, Nicola Kotliar, Gabriel |
| author_facet | Lee, Tsung-Han Melnick, Corey Adler, Ran Sun, Xue Yao, Yongxin Lanatà, Nicola Kotliar, Gabriel |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_04636 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials Lee, Tsung-Han Melnick, Corey Adler, Ran Sun, Xue Yao, Yongxin Lanatà, Nicola Kotliar, Gabriel Strongly Correlated Electrons Materials Science 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. |
| title | Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2406.04636 |