Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene
Abstract
We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized algorithm, we construct the Wannier orbitals and obtain an effective tight-binding model on the emergent honeycomb lattice. We find that the Wannier state takes a peculiar three-peak form in which the amplitude maxima are located at the triangle corners surrounding the center. Here, we estimate the direct Coulomb interaction and the exchange interaction between the Wannier states. At the filling of two electrons per supercell, in particular, we find an unexpected coincidence in the direct Coulomb energy between a charge-ordered state and a homogeneous state, which could possibly lead to an unconventional many-body state.
- Authors:
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1474783
- Alternate Identifier(s):
- OSTI ID: 1499092
- Grant/Contract Number:
- SC0010526
- Resource Type:
- Published Article
- Journal Name:
- Physical Review. X
- Additional Journal Information:
- Journal Name: Physical Review. X Journal Volume: 8 Journal Issue: 3; Journal ID: ISSN 2160-3308
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Koshino, Mikito, Yuan, Noah F. Q., Koretsune, Takashi, Ochi, Masayuki, Kuroki, Kazuhiko, and Fu, Liang. Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene. United States: N. p., 2018.
Web. doi:10.1103/PhysRevX.8.031087.
Koshino, Mikito, Yuan, Noah F. Q., Koretsune, Takashi, Ochi, Masayuki, Kuroki, Kazuhiko, & Fu, Liang. Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene. United States. https://doi.org/10.1103/PhysRevX.8.031087
Koshino, Mikito, Yuan, Noah F. Q., Koretsune, Takashi, Ochi, Masayuki, Kuroki, Kazuhiko, and Fu, Liang. Fri .
"Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene". United States. https://doi.org/10.1103/PhysRevX.8.031087.
@article{osti_1474783,
title = {Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene},
author = {Koshino, Mikito and Yuan, Noah F. Q. and Koretsune, Takashi and Ochi, Masayuki and Kuroki, Kazuhiko and Fu, Liang},
abstractNote = {We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized algorithm, we construct the Wannier orbitals and obtain an effective tight-binding model on the emergent honeycomb lattice. We find that the Wannier state takes a peculiar three-peak form in which the amplitude maxima are located at the triangle corners surrounding the center. Here, we estimate the direct Coulomb interaction and the exchange interaction between the Wannier states. At the filling of two electrons per supercell, in particular, we find an unexpected coincidence in the direct Coulomb energy between a charge-ordered state and a homogeneous state, which could possibly lead to an unconventional many-body state.},
doi = {10.1103/PhysRevX.8.031087},
journal = {Physical Review. X},
number = 3,
volume = 8,
place = {United States},
year = {Fri Sep 28 00:00:00 EDT 2018},
month = {Fri Sep 28 00:00:00 EDT 2018}
}
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https://doi.org/10.1103/PhysRevX.8.031087
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