| Autor: |
Lee, Tsung-Han, Melnick, Corey, Adler, Ran, Sun, Xue, Yao, Yongxin, Lanatà, Nicola, Kotliar, Gabriel |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Phys. Rev. B 110, 115126 (2024) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevB.110.115126 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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