Effect of Assumed Electronic Configuration on the Electronic Band Structure of Nickel

Abstract

The electronic band structure of nickel has been computed by the APW method by using the atomic Dirac-Slater wavefunctions of the free nickel atom in five configurations of the general type 3d10−x4sx. Movement of the d and sp bands relative to each other occurs as a function of x, the assumed number of holes in the d states. The area of the neck at L is strongly dependent on x. A neck of sufficiently small area to agree with deHaas-van Alphen data is found only when 0.5<x≤1.0. It is shown that if there is a significant difference between the number of s-like electrons in the spin-up and spin-down bands when a magnetic field is applied, the topology of the two Fermi surfaces will be different.