Theoretical and Experimental Investigation of the Electronic Structure of the B2‐Compound FeAl

The band structure and the density of states of the ordered B2‐type intermetallic compound FeAl are calculated with a simplified KKR method. The crystal potential is obtained by the Mattheiss construction, which involves a charge transfer from the Al atoms to the Fe atoms. The self‐consistency of the assumed configuration 3d 7 4s 1 for the Fe atoms is discussed. The obtained results are contrasted to the results of Okochi. The soft X‐ray emission spectra Fe M 2,3 and Al L 2,3 are measured. The comparison of the theoretical results with these and other experimental data shows a reasonable agreement.