Full-potential Korringa-Kohn-Rostoker band theory applied to the Mathieu potential

Journal Article · Sat Dec 15 04:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.10976· OSTI ID:5863677

Yeh, C; Chen, A ^[1]; Nicholson, D M; Butler, W H ^[2]

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1. Physics Department, Auburn University, Auburn, AL (USA)
2. Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, TN (USA)

The band theory of Korringa, Kohn, and Rostoker (KKR) based on the Green-function method is extended to space-filling potentials. A numerical test using the Mathieu potential shows good convergence for the bands up to 1.5 Ry with {ital l}{le}4 included in the angular-momentum expansion for the wave functions. Our results strongly support the applicability of the full-potential KKR to bulk electronic-structure problems.

• DOE Contract Number: AC05-84OR21400
• OSTI ID: 5863677
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:17; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BAND THEORY
CRYSTALS
ELECTRONIC STRUCTURE
FUNCTIONS
GREEN FUNCTION
MUFFIN-TIN POTENTIAL
POTENTIALS