<i>Ab initio</i>calculation of the tetragonal shear moduli of the cubic transition metals

Abstract

A new approach for ground-state-energy calculations, based on the density-functional formalism, is proposed. It enables us to express a shear modulus as a sum of two simple terms, a one-electron "band term," based on a "frozen-potential" condition, and a "Madelung term" based on an effective ionic charge. This method is applied for the tetragonal shear moduli of the thirteen nonferromagnetic cubic transition metals, using the linear muffin-tin orbital---atomic sphere approximation band method. The results agree fairly well with experiment. To our knowledge, this is the first successful ab initio calculation of shear moduli in transition metals, and the results for Rh preceded the experimental measurement.