Correction to the Wills-Harrison Approach: Influence on the First Minimum of the Effective Pair Interaction

摘要

An influence of the degree of account of the non-diagonal couplings between d electrons sited on different atoms in a transition metal on the main characteristics of the first minimums of the Wills-Harrison (WH) effective pair potentials in liquid Fe, Co and Ni are investigated. It is found that at full aforementioned account the WH potential is transformed to the simple-metal-pseudo-potential-theory effective pair potential and that first-minimum positions of WH potentials abruptly shift to right side at predominance of the non-diagonal d-d-couplings in a metal.