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

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.