Calculation of self-consistent potentials for substitutionally disordered systems with application to the Ag/sub x/-Pd/sub 1-x/ alloy series
Previous Korringa-Kohn-Rostoker coherent-potential-approximation electronic-structure calculations for substitutionally random alloys have been based on ad hoc potentials. The lack of procedures suitable to provide self-consistent, parameter-free potentials prevented computations for systems consisting of dissimilar atoms and is also the reason why quantities like, for example, cohesive energies or lattice constants, have not so far been evaluated for systems of similar constituents. We present in full detail a generally applicable scheme devised for calculating the self-consistent electronic structures of substitutionally disordered systems. Its feasibility is demonstrated by presenting the results obtained for the Ag/sub x/Pd/sub 1-x/ alloy series. They are compared with those of former non-self-consistent calculations which use Mattheiss prescription potentials and the ..cap alpha.. = 1 Slater exchange, whereas the von Barth--Hedin expression is employed in our work. The differences are perceptible and have to be understood as combined self-consistency and exchange-correlation effects. .ID BW2039 .PG 905 909
- Research Organization:
- Kernforschungszentrum Karlsruhe, Institut fuer Technische Physik, 7500 Karlsruhe, Postfach 3640, Federal Republic of Germany
- OSTI ID:
- 5559628
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 27:2; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360102* -- Metals & Alloys-- Structure & Phase Studies
656000 -- Condensed Matter Physics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
CORRELATIONS
ELECTRONIC STRUCTURE
EXCHANGE INTERACTIONS
INTERACTIONS
MATRICES
PALLADIUM ALLOYS
PLATINUM METAL ALLOYS
POTENTIALS
SCATTERING
SELF-CONSISTENT FIELD
SILVER ALLOYS