Self-consistent embedded-cluster model for magnetic impurities: β′NiAl
- 1 March 1978
- journal article
- Published by AIP Publishing in Journal of Applied Physics
- Vol. 49 (3) , 1543-1544
- https://doi.org/10.1063/1.324951
Abstract
Substitutional transition metal impurities occupying either A or B sites in AB intermetallic compounds with CsCl structure have been treated by a self-consistent molecular-orbital method. The electronic energy levels and charge and spin densities of MX8 clusters representing a central atom and its nearest neighbors have been calculated in the Hartree-Fock-Slater spin-polarized model, using a numerical discrete variational method. The crystal lattice is included through a self-consistent empirical pseudopotential scheme. Results for Fe, Ni, and Co impurities in β′-NiAl are discussed in connection with experimental resistivity, Mössbauer isomer shift, and NMR data.This publication has 16 references indexed in Scilit:
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