First Principles Calculation of Hyperfine Fields of Li Impurities in Ferromagnetic Nickel

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概要

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• The hyperfine fields of Li impurities in ferromagnetic Ni are calculated by use of the Korringa-Kohn-Rostoker (KKR) Green's function method in the framework of the local spin density approximation (LSDA) and the supercell method. The electronic structure is self-consistently determined by taking account of the local lattice relaxation around the Li impurities. The calculated hyperfine field of Li at the substitutional site shows a good agreement with the experimentally observed hyperfine field. The local lattice relaxation gives rise to fairly large configurational changes in the surrounding host atoms in the case of the interstitial Li impurities, which in turn causes remarkable changes in the hyperfine fields at the Li nucleus. This indicates that it is crucial to take the local lattice relaxation into account for the light interstitial impurities in Ni.

• 2001-07-15

著者

• Akai Hisazumi

  Department Of Physics Graduate School Of Science Osaka University

• Fukuda Hiroki

  Department Of Industrial Chemistry Faculty Of Engineering Tokyo Institute Of Polytechnics

• Fukuda Hiroki

  Department of Physics, Graduate School of Science, Osaka University, Machikaneyama 1-1,

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