Molecular orbital formation and metastable short-range ordered structure in VO$_2$
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866929269284798464 |
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| author | Kitou, Shunsuke Nakano, Akitoshi Imaizumi, Masato Nakamura, Yuiga Terasaki, Ichiro Arima, Taka-hisa |
| author_facet | Kitou, Shunsuke Nakano, Akitoshi Imaizumi, Masato Nakamura, Yuiga Terasaki, Ichiro Arima, Taka-hisa |
| contents | The metal-insulator transition (MIT) in vanadium dioxide VO$_2$ due to V-V dimerization has been extensively discussed for decades. While it is widely acknowledged that electron correlations, Peierls instabilities, and molecular orbital formations are crucial for understanding the MIT of VO$_2$, the primary origin of the MIT remains controversial. In this study, we delve into the crystal structure and orbital state of VO$_2$ through synchrotron x-ray diffraction experiments. The molecular orbital formation corresponding to the V-V dimerization is directly observed in the low-temperature insulating monoclinic phase, called the M1 phase, as indicated by the valence electron density distribution. Moreover, diffuse scattering observed in the high-temperature metal phase of rutile structure suggests the presence of short-range correlation of V displacements, which is not directly attributed to the structural fluctuation of the M1 phase. The short-range order in the rutile phase will be the key to understanding the MIT in this system. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_10193 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Molecular orbital formation and metastable short-range ordered structure in VO$_2$ Kitou, Shunsuke Nakano, Akitoshi Imaizumi, Masato Nakamura, Yuiga Terasaki, Ichiro Arima, Taka-hisa Strongly Correlated Electrons Materials Science The metal-insulator transition (MIT) in vanadium dioxide VO$_2$ due to V-V dimerization has been extensively discussed for decades. While it is widely acknowledged that electron correlations, Peierls instabilities, and molecular orbital formations are crucial for understanding the MIT of VO$_2$, the primary origin of the MIT remains controversial. In this study, we delve into the crystal structure and orbital state of VO$_2$ through synchrotron x-ray diffraction experiments. The molecular orbital formation corresponding to the V-V dimerization is directly observed in the low-temperature insulating monoclinic phase, called the M1 phase, as indicated by the valence electron density distribution. Moreover, diffuse scattering observed in the high-temperature metal phase of rutile structure suggests the presence of short-range correlation of V displacements, which is not directly attributed to the structural fluctuation of the M1 phase. The short-range order in the rutile phase will be the key to understanding the MIT in this system. |
| title | Molecular orbital formation and metastable short-range ordered structure in VO$_2$ |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2310.10193 |