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|Title:||Stability of a self-trapping hole in α-quartz||Authors:||Zhang, X.
|Issue Date:||1994||Citation:||Zhang, X., Ong, C.K., Stoneham, A.M. (1994). Stability of a self-trapping hole in α-quartz. Journal of Physics Condensed Matter 6 (29) : 5647-5656. ScholarBank@NUS Repository. https://doi.org/10.1088/0953-8984/6/29/007||Abstract:||Previous calculations of self-trapping in quartz adopt quantum chemical methods. However, for certain purposes, for example, when more than a few atoms are involved in a defect process, it would be helpful to use instead the shell model methods which work well for halides. We present the first calculation of the self-trapped hole (STH) in α-quartz and other forms of silicon dioxide using the classic defect simulation technique. The calculation suggests that the hole can be self-trapped on oxygen atom with a binding energy of 0.41 eV. The self-trapping is accompanied by a large network distortion, in which the O- ion on which the hole is self-trapped shifts 0.14 angstroms and the nearest-neighbour silicon atoms move 0.4-0.6 angstrom away from the O- ion. These results are similar to those obtained from the ab initio HF calculation of STH in amorphous SiO2. We have also estimated the effective activation energy of a STH to be 0.12 eV at 180 K though there will also be a significant component of conduction from excitation of the small polaron to the delocalized large-polaron state.||Source Title:||Journal of Physics Condensed Matter||URI:||http://scholarbank.nus.edu.sg/handle/10635/98009||ISSN:||09538984||DOI:||10.1088/0953-8984/6/29/007|
|Appears in Collections:||Staff Publications|
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