Full-potential linear augmented--Slater-type-orbital method

Journal Article · Tue Aug 15 04:00:00 EDT 1989 · Physical Review (Section) B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.2757· OSTI ID:5614583

Fernando, G W; Davenport, J W; Watson, R E; Weinert, M ^[1]

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1. Department of Physics, Brookhaven National Laboratory, Upton, New York 11973-6000 (US)

We have incorporated the full potential into the linear augmented--Slater-type-orbital method. Here we report on the details of the calculations and also specifically on the nature and the significance of the non-muffin-tin terms, some interesting structures of the potential and the charge density for standard test systems such as fcc Al, bcc W, fcc Pt, all of which have the {ital O}{sub {ital h}} point-group symmetry. We have seen that for cubic systems, both the {ital l}=4 and {ital l}=6 components of the charge density and the potential in the sphere regions are important. We have also seen that this method with its inherently small basis set is capable of yielding total energies of comparable accuracy to the full-potential linear augmented-plane-wave method.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 5614583
• Journal Information: Physical Review (Section) B: Condensed Matter; (USA), Journal Name: Physical Review (Section) B: Condensed Matter; (USA) Vol. 40:5; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM
BCC LATTICES
CALCULATION METHODS
CHARGE DENSITY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
FCC LATTICES
METALS
PLATINUM
PLATINUM METALS
SLATER METHOD
SPACE GROUPS
TRANSITION ELEMENTS
TUNGSTEN