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The electronic structure of the 3 d transition metals
Author(s) -
Weiss R. J.,
Mazzone G.
Publication year - 1981
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889881009679
Subject(s) - charge density , momentum (technical analysis) , atom (system on chip) , spin (aerodynamics) , charge (physics) , atomic physics , anisotropy , physics , condensed matter physics , compton scattering , angular momentum , spin density , scattering , quantum mechanics , finance , computer science , economics , thermodynamics , embedded system
The measurements and calculations of the charge, spin and momentum density of the metallic elements Ti to Ni are examined. Both the Compton profiles (momentum density) and X‐ray scattering factors (charge density) are shown to provide a direct determination of the cohesive energy. It generally appears that the 3 d spin density is contracted relative to the free atom while the 3 d charge density builds up at the Wigner–Seitz cell boundary relative to the free atom particularly near the bottom of the band. No theoretical calculation is available which evaluates charge, spin and momentum density as well as cohesive energy. In addition, a significant disparity between theory and experiment exists for the momentum and charge density anisotropies in the b.c.c. metals. Suggested areas for further work are given.