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 <span class="mathjax-tex">\(d\)</span>-metal sub-lattice based on the density functional theory and Monte-Carlo simulations. The phenomena of ligand field and the macroscopic nature of <span class="mathjax-tex">\(p{\text{-}}d\)</span> orbitals hybridization has been discussed widely. For a magnetism in the 2D materials with a honeycomb and hexagonal <span class="mathjax-tex">\(d\)</span>-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 <span class="mathjax-tex">\({{T}_{{\text{C}}}}\)</span> for a wide range of compounds estimated.