Structural properties and Energetics

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.

TOTAL ENERGY vs STRAIN: Calculated total energy as a function of the c/a ratio in a perovskites-superlattice.

TOTAL ENERGY vs STRAIN: Calculated total energy as a function of the c/a ratio in a perovskites-superlattice.

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.

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Scientists in charge