Computational studies of intrinsic defects in silver chloride.
RADIAT EFF DEFECT S
857 - 861.
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.
|Title:||Computational studies of intrinsic defects in silver chloride|
|Keywords:||ELECTRONIC-STRUCTURE, IONIC-CONDUCTIVITY, HALIDES, BROMIDE, ENERGIES, CRYSTALS, AGCL, AGBR|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
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