Abstract
The magnetic phase structure of FeCr in the CsCl ${(B}_{2})$ structure is studied as a function of volume by first-principles calculations using a four-atom unit cell. The ground state is found to be ferromagnetic (FM), but at a 3% expansion of the lattice constant the ground state becomes type-I antiferromagnetic (AF). The AF phase has the unusual structure in that both Fe and Cr sublattices are separately type-I AF. In both the FM and AF phases the Fe moment is reduced from that in pure bcc Fe and the Cr moment increased from that in pure bcc Cr.
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