Crystal net catalog of model flat band materials

• Published in: npj computational materials Vol. 10; no. 1; pp. 39 - 9
• Main Authors: Neves, Paul M., Wakefield, Joshua P., Fang, Shiang, Nguyen, Haimi, Ye, Linda, Checkelsky, Joseph G.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 20.02.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/119/2792/4128; 639/766/119/995; Algorithms; Candidates; Characterization and Evaluation of Materials; Chemistry and Materials Science; Computational Intelligence; Crystal lattices; Frustration; Materials Science; Materials selection; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Metamaterials; Optical lattices; Physics; Theoretical
• ISSN: 2057-3960; 2057-3960
• DOI: 10.1038/s41524-024-01220-x

Flat band systems are currently under intense investigation in quantum materials, optical lattices, and metamaterials. These efforts are motivated by potential realization of strongly correlated phenomena enabled by frustration-induced flat band dispersions; identification of candidate platforms plays an important role in these efforts. Here, we develop a high-throughput materials search for bulk crystalline flat bands by automated construction of uniform-hopping near-neighbor tight-binding models. We show that this approach captures many of the essential features relevant to identifying flat band lattice motifs in candidate materials in a computationally inexpensive manner, and is of use to identify systems for further detailed investigation as well as theoretical and metamaterials studies of model systems. We apply this algorithm to 139,367 materials in the Materials Project database and identify 63,076 materials that host at least one flat band elemental sublattice. We further categorize these candidate systems into at least 31,635 unique flat band crystal nets and identify candidates of interest from both lattice and band structure perspectives. This work expands the number of known flat band lattices that exist in physically realizable crystal structures and classifies the majority of these systems by the underlying lattice, providing additional insights for familiar (e.g., kagome, pyrochlore, Lieb, and dice) as well as previously unknown motifs.