Influence of Self‐Consistency on the Relaxation near a Vacancy or a Surface in Transition Metals

In the tight‐binding approximation a complete intra‐atomic screening of the charge is assumed to evaluate the self‐consistent potential near a defect in a transition metal. The importance of this potential on the relaxation near a defect is demonstrated. It can, for instance, invert the sign of the displacements for a nearly empty or full d band where the screening by the d electrons is less efficient. The agreement with the experimental results is notably improved for the vacancy formation volume of platinum.