Total-energy calculations with the full-potential KKR method

Authors
Zeller, R Asato, M Hoshino, T Zabloudil, J Weinberger, P Dederichs, PH
Citation
R. Zeller et al., Total-energy calculations with the full-potential KKR method, PHIL MAG B, 78(5-6), 1998, pp. 417-422
Citations number
16
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
ISSN journal
13642812 → ACNP
Volume
78
Issue
5-6
Year of publication
1998
Pages
417 - 422
Database
ISI
SICI code
1364-2812(199811/12)78:5-6<417:TCWTFK>2.0.ZU;2-6
Abstract
We present total-energy calculations for Al, Ni, Fe and Cu based on the ful l-potential (FP) Korringa-Kohn-Rostoker (KKR) Green-function (GF) method. W e show that calculated lattice constants and bulk moduli are in excellent a greement with the Values obtained by other FP methods. We focus on the diff erence between the local-spin-density and generalized-gradient approximatio ns (LSDA and GGA) and show that GGA values for lattice constants and bulk m oduli agree very well with experiment. We also discuss some technical detai ls concerning the numerical accuracy of the FP-KKR-GF method.