Density functional theory simulations can be performed to evaluate electronic properties, in terms of band structure (occupied and unoccupied states, energy band-gaps, spin resolved or not, resolved by atomic and orbital character, including or not relativistic effects, etc), total and partial (i.e. atomical- or orbital-resolved) density of states, Fermi surfaces, crystal-field splittings, charge- and spin-density plots, spin-textures, charge/orbital ordering patterns, etc. Other available features include band line-up occurring at interfaces and surface band structures.
SPECTRAL FUNCTION: Bulk spectral functions (top panel) and relative surface spectral functions (bottom panel) for PbxSn1−xTe alloys. In the upper panel, the red (blue) color highlights the cation (anion) character; in the lower panel the color scale measures the intensity (in states/eV)
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.