UCL Discovery

Abstract

We report a new Density Functional Theory study of the geometries, energies and mobilities of bulk defects in AgCl. A full survey of theoretical parameters has been performed to check the reliability of density-functional methods for calculations on the silver halides. We then calculate both Frenkel and Schottky defects in the bulk using supercell methods, employing a localised basis set. Good agreement has been found between calculated defect formation energies and experimental values, in particular our calculations accurately reproduce the observed cation Frenkel energy of the materials - one of the major challenges for any theoretical method.