Electronic Energy Bands in Body-Centered Iron

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Abstract
Calculations of the electronic energy bands in body-centered iron by the Wigner-Seitz-Slater method are reported. There are found to be two filled and four partially-filled bands. The lowest two filled bands are responsible for the cohesion; the next three partially-filled bands for the ferromagnetism; and the highest band is responsible for the electrical conduction. The width of the occupied levels is about 0.6 Rydberg but the density of states is high for only about 0.4 Rydberg in good agreement with the data obtained from x-ray emission bands. The density of states is calculated as a function of the energy and compared with similar results obtained by Greene for face-centered iron. The density of states at the highest occupied energy level is 17 electrons/atom-Rydberg compared with 11 electrons/atom-Rydberg for face-centered iron. This higher density of states accounts for the fact that body-centered iron is ferromagnetic, but face-centered iron is not. It also indicates a greater electronic specific heat for body-centered iron than for face-centered iron. This higher electronic specific heat is responsible for the high temperature change from a face-centered to a body-centered structure.

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