Realization of ideal flat band by rotated d-orbitals in Kagome metals

TL;DR

This paper establishes theoretical conditions for realizing ideal flat bands in Kagome metals by analyzing the interplay between d-orbital symmetry and lattice symmetry, revealing how orbital rotation and lattice modifications can produce flat bands.

Contribution

It provides the first detailed theoretical criteria for achieving ideal flat bands in Kagome metals beyond simple models, focusing on d-orbital symmetry and lattice rotations.

Findings

dz2 orbital naturally forms a flat band in pure transition-metal Kagome lattices.

Rotating dxy, dxz, dx2-y2, dyz orbitals can produce flat bands conforming to lattice symmetry.

Intercalation and increased crystal field splitting can isolate and realize ideal flat bands.

Abstract

Recently there has been intense interest in Kagome metals, which are expected to host flat bands (FBs). However, the observed FBs are non-ideal as they are not flat over the whole 2D Brillouin zone and overlap strongly with other bands. Most critically, the theoretical conditions for the existence of ideal FB in Kagome metals, beyond the simplest Kagome lattice model, are unknown. Here, based on tight-binding model analyses of the interplay between d-orbital symmetry and underlying Kagome lattice symmetry, we establish such conditions. We show that for a pure transition-metal (TM) Kagome lattice, only dz2 orbital gives rise to a FB; while dxy, dx2-y2, dxz, and dyz orbitals do not. The condition for the latter four orbitals to produce a FB is to rotate them so that they will conform with the underlying Kagome lattice symmetry. Interestingly, the lattice having rotated dxy (dxz) and dx2-y2 (dyz) orbitals leads to a FB of opposite chirality sitting above and below the Dirac bands, respectively. For intercalated TM Kagome lattices, the Kagome-hexagonal intercalation exhibits always a FB, while the case for the Kagome-trigonal intercalation is conditional. Another condition to isolate the FB arising from individual d-orbitals is to increase the crystal field splitting, such as in Kagome metals of layered metalorganic frameworks.