Electronic structure of AgF, AgCl, and AgBr

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Self-consistent Hartree-Fock calculations have been performed for AgF, AgCl, and AgBr in the fcc phase. Correlation and relaxation corrections have been included and are essential to permit band-gap predictions. Qualitatively these results agree well with other calculations for these systems. There are found to be some quantitative differences which may be significant. Experiments to probe these differences are suggested. Although relativistic corrections are absent in these calculations, the effect of such corrections on the nonrelativistic bands is discussed within the confines of a simple model. Extensive comparisons are made to recent photoemission determination of the occupied valence bands for AgCl and AgBr. © 1982 The American Physical Society.

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Physical Review B