Account of non-diagonal coupling between d electrons at describing the transition-metal pair potentials

Abstract

In the framework of the Wills-Harrison (WH) model the correction due to the non-diagonal coupling between d electrons in different atoms is suggested. Effect of this correction on the WH effective pair interaction is studied for liquid Fe, Co, and Ni. It is found that our approach gives a shift of the WH pair potential to the right-hand side for all metals under consideration (in most degree for Fe and in less degree for Ni). As a rule, such tendency leads to significant changes in calculating thermodynamic properties.