Bonding in metallic superlattices: semi-empirical calculations

摘要

The purpose of this work is to show that a quantum mechanical evaluation of bonding in metallic superlattices is possible for geometries of realistic dimensions and for complex compound structures. The superlattice geometry used in the simulation is three dimensional, with a limited transversal size and a realistic thickness. Its composition is of the type A/B with A, B = Ag, Cu, Pd and Fe. A semi-empirical method is used for the evaluation of the total energy and of the electronic charge. The effects arising from dimensionality, size and composition ate analysed and discussed. [References: 29]