Magnetovolume instabilities and ferromagnetism versus antiferromagnetism in bulk fcc iron and manganese

Abstract

Total-energy band calculations, including an antiferromagnetic extension of the fixed-spin-moment procedure, are used to study magnetovolume effects in bulk fcc iron and maganese. By constraining these systems to have a fixed total magnetic moment in a single-atom fcc unit cell, we find magnetovolume instabilities in the form of first-order transitions from nonmagnetic to ferromagnetic behavior. Constraining the moments to have fixed values in a CuAu unit cell of two atoms to allow for antiferromagnetic (and field-induced ferrimagnetic) order alters these instabilities and yields second-order transitions from nonmagnetic to antiferromagnetic behavior at volumes coincident with the equilibrium volumes for both metals.