Equilibrium structural properties (such as Bravais lattice - in terms of lattice constants and angles - , bond lengths and bond angles) are obtained as output of density functional theory simulations for bulk, interfaces, surfaces, alloys, nanoscale systems, etc. Trends of total energy as a function of strain, pressure, chemical constituents, spin configuration, atomic coordination, etc can be evaluated to have hints on the system’s energetics. If relevant, distortions with respect to high-symmetry structures can be evaluated, in terms of atomic displacements, octahedral or tetrahedral rotations, tiltings, etc. Structure-property relationships (with emphasys on electronic and magnetic properties) can also be carefully investigated.
EQUILIBRIUM STRUCTURE for BiIrO3: Rhombohedral structure (with a denoting the lattice constant and a the rhombohedral angle). Bond length, dIr-O , and bond angle rO-Ir-O are highlighted.
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.