Antiferromagnetism in hexagonal chromium, manganese, and iron

Abstract

Spin-polarized, total-energy linear muffin-tin orbital band calculations and the fixed-spin-moment procedure are used to investigate stability of several magnetic phases of hexagonal Mn, Cr, and Fe, over a range of volumes. Various constraints are used in order to enforce nonmagnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic orderings. It is shown that for hexagonal Mn and Fe there are first- and second-order nonmagnetic-antiferromagnetic transitions, respectively, at a volume expansion of about 10%. For hexagonal Cr, no stable or metastable antiferromagnetic phase is found.