Real-space calculations of nonspherically averaged charge densities for substitutionally disordered alloys

Journal Article · Thu Jul 15 00:00:00 EDT 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.48.2139· OSTI ID:6328137

Singh, P P; Gonis, A ^[1]

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1. Chemistry and Materials Science Department, L-268, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States)

Based on screening transformations of muffin-tin orbitals introduced by Andersen and Jepsen [Phys. Rev. Lett. 53, 2571 (1984)], we have developed a formalism for calculating the nonspherically averaged charge densities of substitutionally disordered alloys using the Korringa-Kohn-Rostoker coherent-potential-approximation (KKR CPA) method in the atomic-sphere approximation (ASA). We have validated our method by calculating charge densities for ordered structures, where we find that our approach yields charge densities that are essentially indistinguishable from the results of full-potential methods. Calculations and comparisons are reported for Si, Al, and Li. For substitutionally disordered alloys, where full-potential methods have not been implemented so far, our approach can be used to calculate reliable nonspherically averaged charge densities from spherically symmetric one-electron potentials obtained from the KKR-ASA CPA. We report on our study of differences in charge density between ordered AlLi in the [ital L]1[sub 0] phase and substitutionally disordered Al[sub 0.5]Li[sub 0.5] on a face-centered-cubic lattice.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6328137
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 48:4; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOY SYSTEMS
ALLOYS
ALUMINIUM ALLOYS
BAND THEORY
BINARY ALLOY SYSTEMS
CALCULATION METHODS
CHARGE DENSITY
ELECTRONIC STRUCTURE
LITHIUM ALLOYS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MUFFIN-TIN POTENTIAL
NUCLEAR MODELS
ORDER-DISORDER MODEL
POTENTIALS
SILICON ALLOYS