Magnetic and Cohesive Properties from Cononical Bands

The atomic volumes, the bulk moduli, the magnetizations, the gain susceptibilities and the derivatives of these quantities with respect to pressure have been obtained from first principles for Fe, Ni, Rh, Pd, Ir and Pt at 0K using canonical band theory and the local spin-density approximation for exchange and correlation.

The agreement with experiment is surprisingly good. For Fe the calculated ferromagnetic contribution to the pressure is nearly large enough to account for the relative softness and large volume in the BCC phase and it creates an instability in the FCC phase.