Magnetism in bcc 3d transition metals

Abstract

We present first-principles spin-polarized total-energy-band calculations based on a fixed-spin-moment procedure to show the volume dependence of the magnetic behavior for 3d bcc transition metals. All members of the series from Sc to Ni exhibit an onset of magnetic behavior at well-defined critical volumes by way of second-order, first-order, or composite transitions. As a function of volume, calculated magnetic moments tend towards free-atom limits consistent with Hund's rule and atomic ground-state configurations, and total energies tend towards free-atom energies. Volume-dependent l-decomposed spin configurations that provide an insight into the polarization process are presented for selected members of the series.