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SPIN DENSITY DISTRIBUTIONS AND HARTREE-FOCK CALCULATIONS FOR THE IRON GROUP SERIES

Technical Report ·
OSTI ID:4747522
; ;
The available data on neutron form factors for the iron group series were assembled and compared with the Hartree-Fock calculations for the free atoms. For the metals the data indicate a significant contraction in the unpaired electron distribution relative to the total 3d group. These differences are consistent with recent band calculations on iron which predict d-electron wave functions, significantly more contracted at the top of the band than at the bottom. For the non-metals, the magnetic electron distributions are characterized by a more expanded distribution for Mn/sup 2+/(3d/sup 5/) and Fe/ sup 3+/(3d/sup 5/) relative to the free atom, and a more contracted distribution for Ni/sup 2+/(3d/sup 8/). The changes in the self-energies of the d electrons produced by these shifts, as estimated from Watson's tables, are appreciable. A review of theoretical discussions on the changes in the free atom configuration caused by the inclusion of the ions in a solid gave no clues to the differences between the 3d/sup 5/ and 3d/sup 8/ groups. The possibility of errors in the free atom self-consistent field calculations for the outer electron wave functions is discussed. (auth)
Research Organization:
Brookhaven National Lab., Upton, N.Y.; Naval Ordnance Lab., White Oak, Md.; and Brookhaven National Lab., Upton, N.Y.
DOE Contract Number:
AT(30-2)-GEN-16
NSA Number:
NSA-17-006646
OSTI ID:
4747522
Report Number(s):
BNL-5674
Country of Publication:
United States
Language:
English

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Related Subjects

ATOMIC MODELS
DENSITY
DISTRIBUTION
ELECTRONS
ENERGY LEVELS
EQUATIONS
ERRORS
HARTREE-FOCK METHOD
IRON
MANGANESE
MATHEMATICS
METALS
METALS, CERAMICS, AND OTHER MATERIALS
NICKEL
SELF-CONSISTENT FIELD
SPIN