TY - JOUR
T1 - Calculated electronic structure of silver halide crystals
AU - Victora, R.
PY - 1997/1/1
Y1 - 1997/1/1
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.56.4417
DO - 10.1103/PhysRevB.56.4417
M3 - Article
AN - SCOPUS:0000581916
SN - 1098-0121
VL - 56
SP - 4417
EP - 4421
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 8
ER -