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.
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.