The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations

摘要

The influence of pressure on the structural and elastic properties of ScM (M= Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approachpseudopotential plane- wave method based on the density functional theorywithin the generalized gradient approximation (GGA). The optical propertieshave been investigated under zero pressure. It is found that the optimizedlattice parameters for all metals are in good agreement with the experimentaldata and other available theoretical values.