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arXiv · 2104.14163

Orbital Design of Flat Bands in Non-Line-Graph Lattices via Line-Graph Wavefunctions

Hang Liu·Gurjyot Sethi·Sheng Meng·Feng Liu
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Abstract

Line-graph (LG) lattices are known for having flat bands (FBs) from the destructive interference of Bloch wavefunctions encoded in pure lattice symmetry. Here, we develop a generic atomic/molecular orbital design principle for FBs in non-LG lattices. Based on linear-combination-of-atomic-orbital (LCAO) theory, we demonstrate that the underlying wavefunction symmetry of FBs in a LG lattice can be transformed into the atomic/molecular orbital symmetry in a non-LG lattice. We illustrate such orbital-designed topological FBs in three 2D non-LG, square, trigonal, and hexagonal lattices, where the designed orbitals faithfully reproduce the corresponding lattice symmetries of checkerboard, Kagome, and diatomic-Kagome lattices, respectively. Interestingly, systematic design of FBs with a high Chern number is also achieved based on the same principle. Fundamentally our theory enriches the FB physics; practically it significantly expands the scope of FB materials, since most materials have multiple atomic/molecular orbitals at each lattice site, rather than a single s orbital mandated in graph theory and generic lattice models.

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Hang Liu, Gurjyot Sethi, Sheng Meng, Feng Liu. 2022-02-08. Orbital Design of Flat Bands in Non-Line-Graph Lattices via Line-Graph Wavefunctions. https://doi.org/10.1103/physrevb.105.085128

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