Magnetic Properties of Metal Dichalcogenide in the Frame of Heisenberg-Like Model: DFT and Monte-Carlo Methods

We study magnetism in the 2D magnets with a $$d$$ -metal sub-lattice based on the density functional theory and Monte-Carlo simulations. The phenomena of ligand field and the macroscopic nature of $$p{\text{-}}d$$ orbitals hybridization has been discussed widely. For a magnetism in the 2D materials with a honeycomb and hexagonal $$d$$ -metal sub-latices we derive an effective Hamiltonian for a spin subsystem with and without inclusion next nearest-neighbors interaction and higher-order terms. Based on the proposed models critical temperature $${{T}_{{\text{C}}}}$$ for a wide range of compounds estimated.