Calculation of the Soft X-RayK-Emission and Absorption Spectra of Metallic Li

Abstract

To test the possibility that the premature peaking of the Li $K$ emission spectrum might arise from one-electron band effects, and alternatively, to provide a starting point for various screening model estimates, we have calculated the one-electron emission and absorption densities of metallic Li by the augmented-plane-wave method. Eigenenergies and wave functions were evaluated at many general points in the Brillouin zone as well as symmetry points. No early peaking was found in the emission density. We note, however, that by applying Overhauser's estimate of inner level broadening by the phonon field to the one-electron densities, a good fit to the experimental data can be obtained. At present, there is no basis for claiming uniqueness for this agreement.