Coulomb correlations and the electronic structure of bulk V2Te2O
- Авторы: Skornyakov S.L.1, Trifonov I.O1, Anisimov V.I.1
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Учреждения:
- Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences
- Выпуск: Том 120, № 7-8 (2024)
- Страницы: 547-549
- Раздел: Статьи
- URL: https://vestnik.nvsu.ru/0370-274X/article/view/664352
- DOI: https://doi.org/10.31857/S0370274X24100106
- EDN: https://elibrary.ru/LJFFUX
- ID: 664352
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Аннотация
The effect of Coulomb correlations on the electronic structure of bulk van der Waals material V2Te2O is studied by the charge self-consistent density functional theory and dynamical mean-field theory method. Our results show a significant correlation-induced renormalization of the spectral functions in the vicinity of the Fermi energy which is not accompanied by a transfer of the spectral weight to Hubbard bands. The computed quasiparticle effective mass enhancement m*/m for the V 3d states varies from 1.31 to 3.32 indicating an orbital-dependent nature of correlation effects and suggests an orbital-selective formation of local moments in the V 3d shell. We demonstrate that taking into account of Coulomb interaction between the V 3d electrons yields the electronic specific heat coefficient γ= 26.94mJK-2 mol-1 in reasonable agreement with the experiment. We show that the strength of Coulomb correlations is sufficient to trigger a band shift along the Z − Г − X path of the Brillouin zone leading to a collapse of the electronic Fermi surface pocket centered on the Г − Z direction predicted by density functional theory.
Об авторах
S. L. Skornyakov
Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences
Email: skornyakov@imp.uran.ru
Yekaterinburg, Russia
I. O Trifonov
Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences
Email: skornyakov@imp.uran.ru
Yekaterinburg, Russia
V. I. Anisimov
Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences
Автор, ответственный за переписку.
Email: skornyakov@imp.uran.ru
Yekaterinburg, Russia
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