Computational studies of intrinsic defects in silver chloride |
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Authors: | D J Wilson S A French C R A Catlow |
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Institution: | Davy Faraday Research Laboratory , The Royal Institution of Great Britain , 21 Albemarle St., London , W1S 4BS , United Kingdom |
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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. |
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