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.