Impurity calculation

Podloucky R, Zeller R and Dederichs P H 1980 Electronic structure of magnetic Impurities calculated from first principles Phys. Rev. B 22 5777... 

We have carried out impurity calculations for a zinc atom embedded in a copper matrix. We first perform self consistent band theory calculations on pure Cu and Zn on fee lattices with the lattice constant of pure Cu, 6.76 Bohr radii. This yields Fermi energies, self consistent potentials, scattering matrices, and wave functions for both metals. The Green s function for a system with a Zn atom embedded in a Cu matrix... 

Result quoted in ref.2 referring to a single impurity calculation including the first shell of neighbours. 

A.N. Andriotis, J.S. Faulkner and Yang Wang, Single impurity calculations using the quadratic Korringa-Kohn-Rostoker method , Solid State Commun. 84 267 (1992). 

Na = 50- lO" emu/mole probably dimeric and antiferromagnetic magnetism fitted according to Bleaney-Bowers using 2J//u = -289 10 cm- and g = 1.97 includes a diamagnetic correction, (corr.) a correction for a paramagnetic impurity calculated from Z (corr.)... 

Calculate the amounts of each individual impurity. Total the concentration of all impurities. Calculate the / -xylene purity by the difference from 100.00. 

Using the exact weight for each impurity, calculate... 

G. F. Koster and J. C. Slater, Simplified impurity calculation, Phys. Rev. %, 1208-2X1954). 

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