With this techniques, magnetic properties of materials can be modeled with state-of-the-art techniques based on first-principles modeling of the electronic structure of the system. The quantum mechanical description of the electrons involved is based on the density functional theory (DFT) formulation of quantum mechanics. This techniques allows the simulation of bulk materials, nanostructres, surfaces, 2-dimensional materials.
Here we provide a list of the magnetic properties that can be simulated via this technique. They include:
- Simulation of ground-state properties of magnetic systems: simulation of multicomponent magnetic one-, two- and three-dimensional solids, including hyperfine fields; simulation of collinear and non-collinear magnetism, determination of exchange parameters.
- Simulation of spin-orbit related properties: topological and Chern insulators, Rashba and Dresselhaus effect, magnetic anisotropies, Dzyaloshinskii-Moriya interaction.
- Simulation of magneto-chiral spectra: simulation of magneto-chiral dichroism.