Algorithms for Korringa-Kohn-Rostoker electronic structure calculations in any Bravais lattice

Journal Article · Thu May 01 04:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.55.12946· OSTI ID:503700

Bruno, E; Ginatempo, B ^[1]

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1. Dipartimento di Fisica and Unita INFM, Universita di Messina Salita Sperone 31, 98166 Messina (Italy)

We present some algorithms for improvements of band theory calculations based on the Korringa-Kohn-Rostoker method and on the coherent potential approximation, in the cases of ordered metals and random alloys. The purpose of our work was to develop a code flexible enough to deal on equal footing with any lattice geometry. The algorithms proposed are designed to achieve an arbitrary accuracy and to minimize the required computational efforts. In particular, we describe (i) an efficient and accurate method for the calculation of the KKR structure constants, and (ii) an adaptive method for the Brillouin zone integration. These algorithms have been tested for a free-electron Green{close_quote}s function and by explicit calculations for a number of systems and, when possible, discussed in comparison with other methods. {ital Ab initio} calculations for hexagonal close packed and face centered cubic Ti and for Cu{sub 0.75}-Pt{sub 0.25} random alloys are presented. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 503700
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 19 Vol. 55; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ALLOYS
BAND THEORY
CALCULATION METHODS
COMPUTER CALCULATIONS
COMPUTER CODES
CRYSTAL LATTICES
ELECTRONIC STRUCTURE
METALS