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.