Abinitioelectronic structure calculations for point defects in CoAl and CoGa

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Abstract
Self-consistent, first-principles calculations are presented for the electronic structure of some point defects in the binary alloys CoAl and CoGa. All possible structural defects—i.e., antistructure atoms and vacancies—as well as 3d transition-metal impurities on both sublattices are considered. The calculations are based on the Korringa-Kohn-Rostoker Green’s-function method and on density-functional theory in the local-spin-density approximation. The calculated densities of states, charge transfers, and magnetic moments are discussed and compared with the results of other theoretical calculations and the available experimental data.

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