Half-metallicity of a kagome spin lattice: the case of a manganese bis-dithiolene monolayer

Abstract

The spin ordering in kagome lattices has long been studied in the search for real materials with a spin-liquid ground state. The synthesis of a nickel bis-dichiolene complex (Ni3C12S12) nanosheet (T. Kambe et al., J. Am. Chem. Soc., 2013, 135, 2462) paved a way for realizing real two-dimensional kagome lattices. Using first-principles calculations, we predicted that a ferromagnetic kagome spin lattice with S = 3/2 on lattice vertices can be achieved in an Mn3C12S12 monolayer formed by substituting Ni with Mn atoms in nonmagnetic Ni3C12S12. Monte Carlo simulations on the basis of the Ising model suggest that it has a Curie temperature of about 212 K. A ferromagnetic Mn3C12S12 monolayer is half metallic with high carrier mobility in one spin channel and a band gap of 1.54 eV in another spin channel, which is quite promising for spintronic device applications. Additionally, a small band gap opens up at the Dirac point of the kagome bands due to the spin-orbital coupling effects, which may be implementable for achieving a quantum anomalous Hall effect.