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.
Experience in theoretical characterization of multifunctional materials by means of first-principles calculations based on Density Functional Theory. In particular, studied materials until now have been those exhibiting properties of interest for technological applications, like piezoelectricity, ferroelectricity and combination of the latter with spin-orbit coupling. A special emphasis has been put on the analysis of electronic, structural, ferroelectric and dynamical properties. Current research topic focuses on the study of the new class of materials exhibiting 2D magnetism. Established collaborations with experimentalists in order to support explanation and/or cross-check of the experimental observations via of ab-initio calculations.