In case of magnetic materials, density functional theory (DFT) calculations can be performed to evaluate atomic magnetic moments and ground-state magnetic configuration (i.e. ferromagnetic, antiferromagnetic, various non-collinear i.e. canted ferromagnetic, spin-spirals, etc). By mapping DFT total energies on model Hamiltonians including different terms (i.e. symmetric and antisymmetric exchange, Zeeman, biquadratic exchange, anisotropy, etc), one can estimate first-principles exchange coupling constants, anisotropy values, Dzyaloshinskii-Moriya vectors etc. Curie or Neel temperatures can also be addressed based on either mean-field approximation or Montecarlo approaches.
I have experience in materials modeling (mostly simulations based on density functional theory, DFT) on a variety of systems, ranging from semiconductor interfaces to beyond-DFT approaches, from organic crystals to diluted magnetic semiconductors, from Heusler alloys to multiferroics and magnetoelectrics. I have been mainly active in the field of cross-coupling phenomena, with simulations aimed at discovering and optimizing microscopic mechanisms at play in multifunctional materials.