Appearance of Magnetic Moments in 3d Transition Metals in bcc and fcc lattices

Abstract

Spin-unrestricted band calculation for 3d transition metals (atomic number Z=24-28) in bcc and fcc lattices was performed with various lattice parameter. It is shown that magnetic moments generally appear or disappear in all 3d metals investigated when the atomic volume is increased or decreased for bcc and fcc structures.
Comparison between the total energy obtained by spin-restricted and spin-unrestricted calculation indicate that there is a region in which non-magnetic state is stable, in spite of the appearance of a ferromagnetic self-consistent solution.