First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks
We design from first principles a type of two-dimensional metal-organic framework (MOF) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of a family of lattices that show Lieb-Mielke-Tasaki's flat-band ferromagnetism. Among various MOFs, we f...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2017
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| Online Access: | http://hdl.handle.net/1721.1/110391 https://orcid.org/0000-0002-1262-1264 |
| _version_ | 1826190441794502656 |
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| author | Yamada, Masahiko G. Tsuji, Naoto Hirai, Daisuke Aoki, Hideo Soejima, Tomohiro Dinca, Mircea |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Yamada, Masahiko G. Tsuji, Naoto Hirai, Daisuke Aoki, Hideo Soejima, Tomohiro Dinca, Mircea |
| author_sort | Yamada, Masahiko G. |
| collection | MIT |
| description | We design from first principles a type of two-dimensional metal-organic framework (MOF) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of a family of lattices that show Lieb-Mielke-Tasaki's flat-band ferromagnetism. Among various MOFs, we find that trans-Au-THTAP (THTAP=trihydroxytriaminophenalenyl) has such an ideal band structure, where the Fermi energy is adjusted right at the flat band due to unpaired electrons of radical phenalenyl. The spin-orbit coupling opens a band gap giving a nonzero Chern number to the nearly flat band, as confirmed by the presence of the edge states in first-principles calculations and by fitting to the tight-binding model. This is a novel and realistic example of a system in which a nearly flat band is both ferromagnetic and topologically nontrivial. |
| first_indexed | 2024-09-23T08:39:59Z |
| format | Article |
| id | mit-1721.1/110391 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T08:39:59Z |
| publishDate | 2017 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/1103912022-09-23T13:44:34Z First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks Yamada, Masahiko G. Tsuji, Naoto Hirai, Daisuke Aoki, Hideo Soejima, Tomohiro Dinca, Mircea Massachusetts Institute of Technology. Department of Chemistry Soejima, Tomohiro Dinca, Mircea We design from first principles a type of two-dimensional metal-organic framework (MOF) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of a family of lattices that show Lieb-Mielke-Tasaki's flat-band ferromagnetism. Among various MOFs, we find that trans-Au-THTAP (THTAP=trihydroxytriaminophenalenyl) has such an ideal band structure, where the Fermi energy is adjusted right at the flat band due to unpaired electrons of radical phenalenyl. The spin-orbit coupling opens a band gap giving a nonzero Chern number to the nearly flat band, as confirmed by the presence of the edge states in first-principles calculations and by fitting to the tight-binding model. This is a novel and realistic example of a system in which a nearly flat band is both ferromagnetic and topologically nontrivial. 2017-06-30T17:58:10Z 2017-06-30T17:58:10Z 2016-08 2016-07 2016-08-08T22:00:07Z Article http://purl.org/eprint/type/JournalArticle 2469-9950 2469-9969 http://hdl.handle.net/1721.1/110391 Yamada, Masahiko G.; Soejima, Tomohiro; Tsuji, Naoto; Hirai, Daisuke; Dincă, Mircea and Aoki, Hideo. "First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks." Physical Review B 94, 081102(R) (August 2016): 1-5 © 2016 American Physical Society https://orcid.org/0000-0002-1262-1264 en http://dx.doi.org/10.1103/PhysRevB.94.081102 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. American Physical Society application/pdf American Physical Society American Physical Society |
| spellingShingle | Yamada, Masahiko G. Tsuji, Naoto Hirai, Daisuke Aoki, Hideo Soejima, Tomohiro Dinca, Mircea First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks |
| title | First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks |
| title_full | First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks |
| title_fullStr | First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks |
| title_full_unstemmed | First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks |
| title_short | First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks |
| title_sort | first principles design of a half filled flat band of the kagome lattice in two dimensional metal organic frameworks |
| url | http://hdl.handle.net/1721.1/110391 https://orcid.org/0000-0002-1262-1264 |
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