First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks
Name
PhysRevB.94.081102.pdf
Size
606.66 KB
Format
Adobe PDF
Checksum (MD5)
476143cea6185fcd17a416dee86755de
Author(s)
Yamada, Masahiko G.
Tsuji, Naoto
Hirai, Daisuke
Aoki, Hideo
Soejima, Tomohiro
Dinca, Mircea
Date Issued
August 2016
Journal
Physical Review B
Publisher
American Physical Society
Citation
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
Version
Final published version
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
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.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1103/PhysRevB.94.081102
