Effect of charge neutrality condition in KKR-CPA method

Abstract

The electronic structure of ferromagnetic binary bcc Fe 0.98Ni 0.02 and Fe 0.8Ni 0.2 alloys are calculated by the KKR-CPA method using two charge neutrality conditions. The two charge neutrality conditions are considered to be satisfied by each site and configuration averaged site. To study ferromagnetic states, spin polarized calculation is introduced to these methods. The numerical results show that the effect is small for magnetic moment. It is found that the individual interstitial electron density is not suitable for the cohesive problem of the alloys.