Ab initio study of ionic nature of 0.75AgI:0.25AgCl

Abstract Ab initio calculations based on density functional theory are performed for zinc-blende structured new host 0.75AgI:0.25AgCl. Eight configurations are simulated for different positions of Cl atoms, and they are divided into three sets of configurations. Similar calculations are also performed for zinc blende β-AgI. Bond lengths are changed and p-d hybridization is observed in all configurations. Ionic nature of atomic bonds is analyzed by the ionicity factor. The charge density analysis also exhibits the ionic and least covalent nature of bonds of Ag I and Ag Cl atoms. The structural parameters are calculated to observe the bulk modulus. Crystal orbital overlap population analysis explains the inter-atomic bond strength which explains the bond breaking energy and activation energy of all configurations.