Discrete Variational X_α Cluster Calculations of Local Electronic Structure for the Amorphous Fe-B Alloy

In the research on amorphous alloy, there are arguments against the "rigid band charge transfer" model assuming charge transfer from the metalloid atoms to the transition metal atoms, but they can not explain the experimental evidence of the reduction of magnetic moment of the transition metal atoms. In the present work, spin-polarized SCC-DV-X_α calculations for atom clusters of amorphous Fe-B alloy have been employed to investigate the electronic structure of the amorphous alloy. It is found that there is Fe 3d, 4s-B 2p hybird bonding in Fe-B. As opposed to the "rigid band charge transfer" model, calculations in the present work indicate that charges transfer from Fe 4s to B and Fe 3d, which leads to the reduction of magnetic moment of atom Fe. Thus, the explanation eliminates the above controversy caused by the "rigid band charge transfer" model.