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Computational studies of intrinsic defects in silver chloride

Wilson, DJ; French, SA; Catlow, CRA; (2002) Computational studies of intrinsic defects in silver chloride. RADIAT EFF DEFECT S , 157 (6-12) 857 - 861. 10.1080/1042015022000037706.

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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.

Type:Article
Title:Computational studies of intrinsic defects in silver chloride
DOI:10.1080/1042015022000037706
Keywords:ELECTRONIC-STRUCTURE, IONIC-CONDUCTIVITY, HALIDES, BROMIDE, ENERGIES, CRYSTALS, AGCL, AGBR
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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