Correlated flat-band physics in a bilayer kagome metal based on compact molecular orbitals

Abstract: Flat bands, when located close to the Fermi energy, can considerably enhance the influence of electron correlations on the low energy physics in kagome and other frustrated-lattice metals. A major challenge in describing the interaction effects in such bulk materials is that the flat band is often intermixed with a large number of other bands. Here we show that the recently introduced notion of compact molecular orbitals (CMOs) enable a path forward in describing the dominant effect of the Coulomb interactions in spite of the complexity of the bandstructure. Our materials-based analysis allows for the understanding of the scanning-tunneling-microscopy experiment [J. C. Souza et al., preprint (2024)] of the bilayer kagome metal Ni$_3$In in terms of the CMO notion. From the resulting CMO, an effective Anderson lattice model can be set up. This CMO-based approach enables the calculation of correlation effects that is difficult to do based on the atomic orbitals. Furthermore, it suggests an enriched phase diagram for the strange metal physics of the kagome metal, which can be tested by future experiments. We discuss the implications of our results for the general correlation physics of flat band systems and beyond.