Metal-organic kagome systems as candidates to study spin liquids, spin ice or the quantum anomalous Hall effect (2210.00435v2)

Abstract: We present the results of first-principle calculations using the Vienna Ab-initio Simulation Package (VASP) for a new class of organometallics labeled TM3C6O6 (TM =Sc, Ti, V, Cr, Fe, Co, Ni and Cu) in the form of planar, two-dimensional, periodic free-standing layers. These materials, which can be produced by on-surface coordination on metallic surfaces, have a kagome lattice of TM ions. Calculating the structural properties, we show that all considered materials have local magnetic moments in the ground state, but four of them (with Fe, Co, Ni and Cu) show spin-crossover behavior by changing the lattice constant, which could be valuable for possible epitaxy routes on various substrates. Surprisingly, we find a very large richness of electronic and magnetic properties, qualifying these materials as highly promising metal-organic topological quantum materials. We find semi-conductors with nearest-neighbor ferromagnetic (FM) or antiferromagnetic (AFM) couplings for V, and Sc and Cr, respectively, being of potential interest to study spin ice or spin liquids on the 2D kagome lattice. Other TM ion systems combine AFM couplings with metallic behavior (Ti, Fe and Ni) or are ferromagnetic kagome metals like Cu3C6O6 with symmetry protected Weyl crossings at the Fermi surface. For the latter compound, the spin orbit coupling is shown to be responsible for small gaps which should allow the observation of the quantum anomalous Hall effect (QAHE).