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arXiv · 1510.00164

First-Principles Design of a Half-Filled Flat Band of the Kagome Lattice in Two-Dimensional Metal-Organic Frameworks

Masahiko G. Yamada·Tomohiro Soejima·Naoto Tsuji·Daisuke Hirai·Mircea Dincă·Hideo Aoki
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Abstract

We design from first principles a new type of two-dimensional metal-organic frameworks (MOFs) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of the lattice family that shows Lieb-Mielke-Tasaki's flat-band ferromagnetism. Among various MOFs, we find that $\textit{trans}$-Au-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 non-zero 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 $\textit{and}$ topologically non-trivial.

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Masahiko G. Yamada, Tomohiro Soejima, Naoto Tsuji, Daisuke Hirai, Mircea Dincă, Hideo Aoki. 2016-07-26. First-Principles Design of a Half-Filled Flat Band of the Kagome Lattice in Two-Dimensional Metal-Organic Frameworks. https://doi.org/10.1103/physrevb.94.081102

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