Material-based analysis of spin-orbital Mott insulators
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866911801880346624 |
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| author | Iwazaki, Ryuta Shinaoka, Hiroshi Hoshino, Shintaro |
| author_facet | Iwazaki, Ryuta Shinaoka, Hiroshi Hoshino, Shintaro |
| contents | We present a framework for analyzing Mott insulators using a material-based tight-binding model. We start with a realistic multiorbital Hubbard model and derive an effective model for the localized electrons through the second-order perturbation theory with respect to intersite hopping. This effective model, known as the Kugel-Khomskii model, is described by SU($N$) generators, where $N$ is the number of localized states. We solve this model by the mean-field theory that takes local correlations into account and reveal spin-orbital ordered states. To include spatial correlations, we apply the classical Monte Carlo based on the path-integral approach with SU($N$) coherent states, and also derive the equation of motion for spin-orbital degrees of freedom. Our approach is applicable to any Mott insulator with reasonable computational cost. The $5d$-pyrochlore oxide is used here as demonstration. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2301_09824 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Material-based analysis of spin-orbital Mott insulators Iwazaki, Ryuta Shinaoka, Hiroshi Hoshino, Shintaro Strongly Correlated Electrons We present a framework for analyzing Mott insulators using a material-based tight-binding model. We start with a realistic multiorbital Hubbard model and derive an effective model for the localized electrons through the second-order perturbation theory with respect to intersite hopping. This effective model, known as the Kugel-Khomskii model, is described by SU($N$) generators, where $N$ is the number of localized states. We solve this model by the mean-field theory that takes local correlations into account and reveal spin-orbital ordered states. To include spatial correlations, we apply the classical Monte Carlo based on the path-integral approach with SU($N$) coherent states, and also derive the equation of motion for spin-orbital degrees of freedom. Our approach is applicable to any Mott insulator with reasonable computational cost. The $5d$-pyrochlore oxide is used here as demonstration. |
| title | Material-based analysis of spin-orbital Mott insulators |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2301.09824 |