A Calculation of the Electronic Structure of an Interstitial and a Substitutional Impurity Atom of Boron in Ferromagnetic Nickel

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A detailed calculation is presented of the electronic structure of an impurity atom of boron in ferromagnetic nickel for the purpose of analysing the recent experimental data of NMR of ¹²B. Observed two NMR signals are identified as arising from ¹²B at the octahedral interstitial and substitutional sites, respectively, on the basis of the calculation of the hyperfine field H_hf and the nuclear spin-lattice relaxation time T₁. The calculation predicts a general interrelation among the sign and magnitude of H_hf, the temperature dependence of H_hf and T₁, which seems to be confirmed by the data on boron and also by those on other impurity atoms. The decrease of the saturation magnetization of nickel caused by an impurity atom of boron is quantitatively discussed also.