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Electronic Energy Bands in Face-Centered Iron

1943; American Institute of Physics; Volume: 63; Issue: 5-6 Linguagem: Inglês

10.1103/physrev.63.203

1536-6065

Jack Bruce Greene, Millard F. Manning,

Chemical and Physical Properties of Materials

Calculations of the electronic energy bands for face-centered iron by the Wigner-Seitz-Slater method are reported. There are found to be two filled and four partially-filled bands. The density of states is calculated as a function of the energy; the curves of the density of states $\mathrm{vs}$. energy appear quite similar to those calculated by Slater for copper but resemble more closely those for body-centered iron. The density of states at the highest occupied energy level at absolute zero is 11.4 states per Rydberg unit of energy per atom. These results have been used to calculate the average Fermi energy as a function of the total number of valence electrons; to investigate the ferromagnetism of Ni and Co by calculating the change in Fermi energy as a function of the number of uncompensated spins; and to calculate the electronic specific heat at an elevated temperature. The calculated electronic specific heat is found to agree fairly well with the difference from $3R$ of the experimentally-measured specific heat. There are no experimental data for the specific heat of face-centered iron at low temperatures.