Effect of s-d hybridization on interatomic pair potentials of the 3d liquid transition metals

Publisher Website
Google Scholar
Abstract
The authors have derived interatomic pair potentials for liquid transition metals using the tight-binding cluster Bethe lattice method (CBLM) in which the important role of s electrons (changing the number d electrons, screening d charge transfer and band mixing effect via s-d hybridization) can be treated self-consistently. Coupled with molecular dynamics simulations they have calculated the static structure factors S(q) of the 3d liquid transition metals, which are in good agreement with the experimental ones. The results for the electronic density of states of these metals as well as their cohesive energy are also presented. The authors have also discussed their results in the light of those obtained in the Wills-Harrison and Pettifor models.