Electronic energy bands and optical properties of ScH ,

Electronic energy bands of ScH, in the fluorite structure have been calculated by the composite-wave variational version of the APW method. The crystal potential was constructed by superposition of the atomic potential of Herman and Skillman. From the band structure data the density of states (DOS), the joint DOS (JDOS) and the Fermi surface have been worked out. The results of the JDOS calculation have been compared with the theoretical and experimental results of other workers. Although the theoretical results agree. the experimental comparison is not very good. A possible explanation for this discrepancy has been attempted.