We present firsthyphen;principles spinhyphen;polarized totalhyphen;energyhyphen;band calculations based on a fixedhyphen;spinhyphen;moment procedure to show the volume dependence of the magnetic behavior for 3dbcc transition metals. All members of the series from Sc to Ni exhibit an onset of magnetic behavior at wellhyphen;defined critical volumes by way of secondhyphen;order, firsthyphen;order, or composite transitions. As a function of volume, calculated magnetic moments tend towards freehyphen;atom limits consistent with Hundrsquo;s rule and atomic groundhyphen;state configurations, and total energies tend towards freehyphen;atom energies. Volumehyphen;dependentlhyphen;decomposed spin configurations that provide an insight into the polarization process are presented for selected members of the series.
展开▼
