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Maximally localized Wannier functions, interaction models, and fractional quantum anomalous Hall effect in twisted bilayer MoTe2.

ABSTRACT: We investigate the moiré band structures and the strong correlation effects in twisted bilayer MoTe[Formula: see text] for a wide range of twist angles, employing a combination of various techniques. Using large-scale first-principles calculations, we pinpoint realistic continuum modeling parameters, subsequently deriving the maximally localized Wannier functions for the top three moiré bands. Simplifying our model with reasonable assumptions, we obtain a minimal two-band model, encompassing Coulomb repulsion, correlated hopping, and spin exchange. Our minimal interaction models pave the way for further exploration of the rich many-body physics in twisted MoTe[Formula: see text]. Furthermore, we explore the phase diagrams of the system through Hartree-Fock approximation and exact diagonalization (ED). Our two-band ED analysis underscores significant band-mixing effects in this system, which enlarge the optimal twist angle for fractional quantum anomalous Hall states.

SUBMITTER: Xu C 

PROVIDER: S-EPMC10895274 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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Maximally localized Wannier functions, interaction models, and fractional quantum anomalous Hall effect in twisted bilayer MoTe<sub>2</sub>.

Xu Cheng C   Li Jiangxu J   Xu Yong Y   Bi Zhen Z   Zhang Yang Y  

Proceedings of the National Academy of Sciences of the United States of America 20240213 8

We investigate the moiré band structures and the strong correlation effects in twisted bilayer MoTe[Formula: see text] for a wide range of twist angles, employing a combination of various techniques. Using large-scale first-principles calculations, we pinpoint realistic continuum modeling parameters, subsequently deriving the maximally localized Wannier functions for the top three moiré bands. Simplifying our model with reasonable assumptions, we obtain a minimal two-band model, encompassing Cou  ...[more]

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