Publication
Physical Review B
Paper

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

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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. © 1987 The American Physical Society.

Date

15 Oct 1987

Publication

Physical Review B

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