Ferromagnetism in MnX2 ( X = S, Se) monolayers

Using density functional theory combined with Monte Carlo (MC) simulations, we show that the two dimensional (2D) MnS2 and MnSe2 sheets are ideal magnetic semiconductors with long-range magnetic ordering and high magnetic moments (3 mu(B) per unit cell), where all the Mn atoms are ferromagnetically coupled, and the Curie temperatures (T-C) estimated for MnS2 and MnSe2 by the MC simulations are 225 and 250 K, respectively, which can be further increased to 330 K and 375 K by applying 5% biaxial tensile strains.Chemistry, PhysicalPhysics, Atomic, Molecular & ChemicalSCI(E)PubMed7ARTICLEsunqiang@pku.edu.cn104990-49941