Abstract
The potential energy of Fe wes investigated for various bct lattices, which included bcc and fcc lattices, by means of first principle calculation considering spin polarization. The equilibrium lattice constants of bcc and fcc lattices were 2.87 Å and 3.45 Å, respectively. The cohesive energy of bcc was 5.42 eV and that of fcc was 5.2g eV. The magnetic moment was influenced by the shape of the bct lattice, and it dropped rapidly around equilibrium fcc lattice when the atomic volume decreased. A semi-empirical potential function was derived based on the concept of FS potential by using the results of the first principle calculation.
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