Abstract
The first principles calculations based on norm-conserving pseudo potentials and density functional theory are performed for zincblende structured new host 0.75AgI:0.25AgCl. For comparison point of view zincblende structured β-AgI is considered. The structural analysis provides the higher cationic concentration in new host. Density of state analysis explains a weak p-d hybridization in β-AgI and strong in new host. There is decrease in forbidden energy band gap by 0.05eV and hence large ionic concentration and conductivity is found in new host.
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