Band Structure of Metallic Copper and Nickel by a Self-Consistent Procedure

Abstract

Band structure of metallic copper and nickel are calculated by a self-consistent procedure. A self-consistent potential is constructed by a modified Hartree-Fock-Slater approximation. The general properties of the bands are in good agreement with those obtained previously. The band structure of Ni in a ferromagnetic state is evaluated. The exchange splitting energy for d-like electrons is estimated as about 0.07 Ry, while for s- and p-like electrons as 0.015 Ry. The theory suggests that there exists a neck on the Fermi surfaces of both up- and down-spin electron bands.