Self-consistent calculations using canonical scaling in the linearized atomic-cell orbital method: Energy bands of fcc Cu.

Abstract

The linearized atomic-cell orbital (LACO) method is used for self-consistent calculations of energy bands of fcc Cu. This method eliminates the local-sphere approximation while retaining much of the efficient computational organization of earlier linear methods. Large effects of this approximation are not expected for a close-packed metal, but the present calculations serve to calibrate the LACO method against earlier self-consistent results. General close agreement is found. Formalism for canonical scaling is developed appropriate to a nonspherical atomic cell, and is applied to a given density-of-states function in an inner self-consistency loop.