Origin of flat bands and non-trivial topology in coupled kagome lattices

Abstract

We propose an exact analytical decimation transformation scheme to explore the fascinating coexistence of flat bands and Dirac fermions in three-dimensional coupled kagome systems. Our method allows coarse-graining of the parameter space that maps the original system to an equivalent low-level lattice. The decimated system enables defining a quantity in the tight-binding parameter space that predominantly controls the emergence of a flat band (FB) and provides a specific criterion for absolute flatness. Likewise, in terms of atomic separations, we develop a quantity that primarily controls the FB width in real materials and thus can be helpful in predicting new systems hosting FB as well as in tuning the FB width. Our predictions on the emergence of the flat band and Dirac fermions are confirmed for M$_3$X (M= Ni, Mn, Co, Fe; X= Al, Ga, In, Sn, Cr,...) family of materials, leveraging materials databases and first-principles calculations. Our work provides an analytical formalism that enables accurate predictions of FBs in real materials.