Theoretical study of the electronic structure of ordered and disordered Cu/sub 3/Au

Journal Article · Thu Sep 15 04:00:00 EDT 1988 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.38.5357· OSTI ID:6896216

Weinberger, P; Boring, A M; Albers, R C; Temmerman, W M

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

• Research Organization: Institut fuer Technische Elektrochemie, Technical University Vienna, Austria
• OSTI ID: 6896216
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 38:8; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
COPPER ALLOYS
ELECTROMAGNETIC RADIATION
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
GOLD ALLOYS
INTERMETALLIC COMPOUNDS
IONIZING RADIATIONS
MUFFIN-TIN POTENTIAL
PHOTOELECTRON SPECTROSCOPY
POTENTIALS
RADIATIONS
SELF-CONSISTENT FIELD
SPECTROSCOPY
X RADIATION