Calculations of nonspherically averaged charge densities for subtitutionally disordered alloys

Conference · Tue Feb 01 04:00:00 EST 1994

OSTI ID:10133557

Singh, P P; Gonis, A

Based on screening transformations of muffin-tin orbitals introduced by Andersen et al. [Phys. Rev. Lett. 53, 2571 (1984)], we have developed a formalism for calculating the non-spherically 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. For substitutionally disordered alloys, where full-potential methods have not been implemented so far, our approach can be used to calculate reliable non-spherically averaged charge densities from spherically symmetric one-electron potentials obtained from the KKR-ASA CPA. We report on our study of differences in charge denisty between ordered AlLi in L1{sub o} phase and substitutionally disordered Al{sub 0.5}Li{sub 0.5} on face-centered cubic lattice.

• Research Organization: Lawrence Livermore National Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 10133557
• Report Number(s): UCRL-JC--116372; CONF-930759--7; ON: DE94008293
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104
ALUMINIUM ALLOYS
CHARGE DENSITY
GREEN FUNCTION
LITHIUM ALLOYS
PHYSICAL PROPERTIES