We make ab initio electronic structure calculations to understand electronic and transport properties of materials. Our objective is an ab initio study of (1) the electronic structure and the spin dependent transport through heterojunctions based on materials relevant to spintronics technology, (2) x-ray magnetic circular dichroism of ferromagnetic materials, (3) quasiparticle properties of semiconducting materials, (4) magnetic properties (spin and orbital magnetic moments, magnetic anisotropy), (5) electronic stability, (6) optical properties, (7) develop and improve new algorithms for ab initio methodology.
In particular, we focus on materials made of ferromagnetic leads and a semoconductor, an oxide or a molecular spacer. The method used is based on the density functional theory (DFT) formulation of quantum mechanics. The advantage of our approach is that we can solve all material problems, ranging from the ground-state properties to the determination of the tunnelling magnetoresistance within the same ab inito method resulting on highly consistent results. The reliability of the DFT calculations is such that they can guide experimentalists in understanding their data or they may even substitute for them. In other terms, the predictive power of the DFT is used to search for new processes and new effects to assist the analysis of experimental results or to produce information complementary to experimental results. To get an idea about our research see our recent publication list.