Abstract
The connection between electronic structure and ferromagnetism is studied for the Fe-Co alloy system by means of self-consistent local spin-density functional calculations. The local environment of these BCC-substitutional alloys is modelled by different ordered compounds: besides BCC Co and Fe these are Co3Fe and Fe3Co in the Fe3Al structure and FeCo in the CsCl and NaTl structures. FeCo in the CsCl structure is studied in great detail giving the ferromagnetic band structure, decomposed state densities, Wigner delay times and the spatial form of the spin density. The role of the nearest-neighbour coordination in determining the value of the magnetic moments is discussed for all the compounds studied. The calculated and measured magnetic moments are compared and trends are analysed and explained.
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