Antiferromagnetism in 3d transition metals

Total-energy band calculations using the local-spin-density approximation, the augmented-spherical-wave method, and the fixed-spin-moment procedure are used to investigate the volume dependence of the magnetic and electronic properties of 3d transition metals constrained to cubic environments in one-atom or two-atom unit cells. The calculations cover a range of volumes spanning the nonmagnetic-ferromagnetic and the nonmagnetic-antiferromagnetic transitions. We find antiferromagnetism in bcc vanadium at expanded volumes, show that bcc chromium has a first-order transition from nonmagnetic to antiferromagnetic behavior at a 2% expanded lattice constant, and find that previously reported antiferromagnetic solutions for bcc iron are unstable. Comments are made on when antiferromagnetism occurs and on the many-atom ground states for chromium and manganese. © 1990 The American Physical Society.