David B. Mitzi
Journal of Materials Chemistry
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.
David B. Mitzi
Journal of Materials Chemistry
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Physical Review B
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