Self-Consistent Energy Bands of Metallic Copper by the Augmented-Plane-Wave Method. II

Abstract

The band structure, Fermi surface, and density of states from two self-consistent, augmented-plane-wave calculations of copper are presented and compared with previously reported results. These calculations differ from those reported in the first paper on copper by Snow and Waber in that Hartree-Fock-Slater wave functions given by Herman and Skillman were used in the present work in generating the starting potential and fixed-core charge density; improved starting values for the numerical integration of the radial Schrödinger equation, obtained from a logarithmic radial mesh, were also used; and the calculations were performed on a CDC 6600 computer, which retains about twice as many significant figures as does the IBM 7094 machine on which the original calculations were made. The present calculations differ in that the coefficients of the Slater exchange term are 1 and $\frac{5}{6}$.