Calculated electronic structure of silver halide crystals

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Ab initio electronic structure calculations are presented for five photographically relevant silver halide crystals: AgCl, AgBr, (Formula presented)-AgI, (Formula presented)-AgI, and (Formula presented)-AgI. The full-potential linear augmented-Slater-type-orbital implementation of the local-density approximation is employed. Theoretical predictions for most observed features, such as bandwidths and the location of band gaps, are in good agreement with experiment. Although band-gap magnitudes are underestimated, the relative ordering of the direct gaps is correctly predicted for the five crystals.

Original languageEnglish (US)
Pages (from-to)4417-4421
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
StatePublished - 1997


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