Magnetic Compton profiles of iron and nickel.

Abstract

Magnetic Compton profiles (MCP's) are calculated for iron and nickel by the full-potential linearized augmented-plane-wave (FLAPW) method on the basis of the local-spin-density approximation. These results are in good agreement with the experimental data of Sakai et al. with excellent statistical accuracy. The FLAPW calculations leave slight but noticeable discrepancies in the MCP's along the 〈100〉 and 〈110〉 directions for iron and the 〈100〉 direction for nickel. In the case of iron, the parametrized FLAPW calculations are performed by lowering the center of gravity of p states to reasonably describe the N-centered hole pocket of the minority-spin third band. The MCP's obtained from the parametrized FLAPW calculation show excellent agreement with the experimental data. The comparison of the experimental MCP's of iron and nickel of Sakai et al. with the present calculations and others so far reported clearly demonstrates that the MCP investigations are useful for a critical test of the spin-polarized wave functions in the band calculations.