MISC

1998年1月

Vacancy formation energies in FCC metals: non-local effect beyond the LSDA

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
  • M Asato
  • ,
  • T Hoshino
  • ,
  • T Asada
  • ,
  • R Zeller
  • ,
  • PH Dederichs

177
Pt.2
開始ページ
1403
終了ページ
1404
記述言語
英語
掲載種別
DOI
10.1016/S0304-8853(97)00551-9
出版者・発行元
ELSEVIER SCIENCE BV

The non-local effect (NLE) beyond the local-spin-density approximation (LSDA) for vacancy formation energies in Al, Cu, and Ni is examined using the generalized-gradient approximation of Perdew and Wang. The calculations are based on the full-potential Korringa-Kohn-Rostoker Green's-function method. The NLE reduces the vacancy formation energies obtained by the LSDA and leads to nice agreement with the experimental values. The lattice parameter dependence for vacancy formation energies is discussed. (C) 1998 Elsevier Science B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/S0304-8853(97)00551-9
CiNii Articles
http://ci.nii.ac.jp/naid/30004588760
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000072262200288&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0304-8853(97)00551-9
  • ISSN : 0304-8853
  • CiNii Articles ID : 30004588760
  • Web of Science ID : WOS:000072262200288

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