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

Cheng Xu; Jiangxu Li; Yong Xu; Zhen Bi; Yang Zhang

doi:10.1073/pnas.2316749121

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

Cheng Xu
, Jiangxu Li
, Yong Xu
, Zhen Bi
, Yang Zhang

Materials Theory

Research output: Contribution to journal › Article › peer-review

57 Scopus citations

Abstract

We investigate the moiré band structures and the strong correlation effects in twisted bilayer MoTe₂ 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 MoTe₂. 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.

Original language	English
Article number	e2316749121
Journal	Proceedings of the National Academy of Sciences of the United States of America
Volume	121
Issue number	8
DOIs	https://doi.org/10.1073/pnas.2316749121
State	Published - Feb 20 2024

Funding

We are grateful to Kin Fai Mak, Yihang Zeng, Liang Fu, Jie Wang, Jainendra Jain, Tian-Sheng Zeng, and Cristian D. Batista for helpful discussions. Y.Z. thanks Tingxin Li for the experimental collaboration on the transport probe of FQAH in twisted MoTe2. Z.B. is supported by the start-up fund at the Pennsylvania State University. Y.Z. is supported by the start-up fund at University of Tennessee Knoxville. J.L. and Y.Z. are partially supported by the National Science Foundation Materials Research Science and Engineering Center program through the UT Knoxville Center for Advanced Materials and Manufacturing (Grant No. DMR-2309083). ACKNOWLEDGMENTS. We are grateful to Kin Fai Mak, Yihang Zeng, Liang Fu, Jie Wang, Jainendra Jain, Tian-Sheng Zeng, and Cristian D. Batista for helpful discussions. Y.Z. thanks Tingxin Li for the experimental collaboration on the transport probe of FQAH in twisted MoTe2. Z.B. is supported by the start-up fund at the Pennsylvania State University. Y.Z. is supported by the start-up fund at University of Tennessee Knoxville. J.L. and Y.Z. are partially supported by the National Science Foundation Materials Research Science and Engineering Center program through the UT Knoxville Center for Advanced Materials and Manufacturing (Grant No. DMR-2309083).

Keywords

fractional quantum anomalous Hall effect
interaction models
moiré superlattice
Wannier orbitals

Access to Document

10.1073/pnas.2316749121

Cite this

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

abstract = "We investigate the moir{\'e} band structures and the strong correlation effects in twisted bilayer MoTe2 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 moir{\'e} 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 MoTe2. 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.",

keywords = "fractional quantum anomalous Hall effect, interaction models, moir{\'e} superlattice, Wannier orbitals",

author = "Cheng Xu and Jiangxu Li and Yong Xu and Zhen Bi and Yang Zhang",

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AU - Xu, Cheng

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AU - Bi, Zhen

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AB - We investigate the moiré band structures and the strong correlation effects in twisted bilayer MoTe2 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 MoTe2. 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.

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KW - Wannier orbitals

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