Theoretical study of the electronic structure of ordered and disordered Cu3Au.
作者： P. Weinberger , A. M. Boring , R. C. Albers , W. M. Temmerman
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摘要: The electronic structure of the ordered phase Cu/sub 3/Au is investigated using self-consistent-field (SCF) fully relativistic linear-muffin-tin-orbital method. disordered obtained from a Korringa-Kohn-Rostoker coherent-potential-approximation calculation. To show effects self-consistency in phase, we present both non-SCF and SCF results for this phase. These that largest changes upon ordering are energy regions away Fermi energy. verify prediction have calculated x-ray-photoemission (XPS) intensities phases compared these to experimental data. It found Al K..cap alpha.. XPS intensity excellent agreement with data on system gives clear picture itinerant nature Au 5d states. For state our trends seen angle-resolved photoemission, but disagreement only angle-integrated available system.
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