Lattice-parameter dependence of ferromagnetism in bcc and fcc iron

Abstract

A series of self-consistent-band calculations have been performed for a ferromagnetic state of iron in both the bcc and fcc structures. The dependence of the magnetic moment per atom on the lattice parameter was obtained. The linear combination of Gaussian orbitals method was employed in conjunction with a local-density exchange-correlation potential. An explanation is given for the abrupt increase in the magnetic moment in the fcc case near $r_s=2.7\mathrm{}$ in terms of behavior of the band structure.