Band Structure of Al and the Laves Phase CaAl₂

Abstract

Abstract The band structures of Al and the intermetallic compound CaAl 2 are calculated using the full nonlocal, but energy independent Shaw model potential. The energy dependence of the potential is then treated in first order. The effect of a simulated charge transfer in CaAl 2 on the band structure is studied. The results are compared with experimental soft X‐ray spectra.