On the Electronic Structure of Kagome metals $A$V$_3$Sb$_5$

Abstract: The kagome metals $A$V$_3$Sb$_5$ ($A=$ K, Cs, Rb) have become a fascinating materials platform following the discovery of many novel quantum states due to the interplay between electronic correlation, topology, and geometry. Understanding their physical origin requires constructing effective theories that capture the low-energy electronic structure and electronic interactions. While the band structure calculated by density functional theory (DFT) broadly agrees with experiments in the unbroken symmetry phase, the multiorbital nature challenges a proper understanding of the band structure and its description by tight-binding models. Here, we point out the unusual and puzzling properties of the DFT electronic structure, including the sublattice type of the van Hove singularities, the geometric shape of the Fermi surface, and the orbital content of the low-energy band dispersion, which cannot be described by the commonly used one-orbital or multiorbital kagome tight-binding models. We address these fundamental puzzles and develop an extended Slater-Koster formalism that can successfully resolve these issues. We discover the important role of site-symmetry and interorbital hopping structure and provide a concrete multiorbital tight-binding model description of the electronic structure for $A$V$_3$Sb$_5$ and the family of ``135'' compounds with other transition metals. This is a crucial step toward studying the effects of electron-electron interactions for the correlated and topological states in kagome metals and superconductors.