Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene
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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2018
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| Online Access: | http://hdl.handle.net/1721.1/118612 https://orcid.org/0000-0002-8803-1017 |
| _version_ | 1826214564079861760 |
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| author | Koshino, Mikito Yuan, Noah F. Q. Koretsune, Takashi Ochi, Masayuki Kuroki, Kazuhiko Fu, Liang |
| author2 | Massachusetts Institute of Technology. Department of Physics |
| author_facet | Massachusetts Institute of Technology. Department of Physics Koshino, Mikito Yuan, Noah F. Q. Koretsune, Takashi Ochi, Masayuki Kuroki, Kazuhiko Fu, Liang |
| author_sort | Koshino, Mikito |
| collection | MIT |
| description | 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. 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. |
| first_indexed | 2024-09-23T16:07:26Z |
| format | Article |
| id | mit-1721.1/118612 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T16:07:26Z |
| publishDate | 2018 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/1186122024-06-28T14:32:00Z Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene Koshino, Mikito Yuan, Noah F. Q. Koretsune, Takashi Ochi, Masayuki Kuroki, Kazuhiko Fu, Liang Massachusetts Institute of Technology. Department of Physics Fu, Liang Yuan, Noah F. Q. 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. 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. United States. Department of Energy. Division of Materials Sciences and Engineering (Award DE-SC0010526) David & Lucile Packard Foundation 2018-10-18T18:33:09Z 2018-10-18T18:33:09Z 2018-09 2018-05 2018-09-28T18:00:24Z Article http://purl.org/eprint/type/JournalArticle 2160-3308 http://hdl.handle.net/1721.1/118612 Koshino, Mikito, et al. “Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene.” Physical Review X, vol. 8, no. 3, Sept. 2018. © 2018 American Physical Society https://orcid.org/0000-0002-8803-1017 en http://dx.doi.org/10.1103/PhysRevX.8.031087 Physical Review X Creative Commons Attribution http://creativecommons.org/licenses/by/3.0 application/pdf American Physical Society American Physical Society |
| spellingShingle | 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 |
| title | Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene |
| title_full | Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene |
| title_fullStr | Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene |
| title_full_unstemmed | Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene |
| title_short | Maximally Localized Wannier Orbitals and the Extended Hubbard Model for Twisted Bilayer Graphene |
| title_sort | maximally localized wannier orbitals and the extended hubbard model for twisted bilayer graphene |
| url | http://hdl.handle.net/1721.1/118612 https://orcid.org/0000-0002-8803-1017 |
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