Please use this identifier to cite or link to this item:
https://doi.org/10.1088/0953-8984/6/29/007
DC Field | Value | |
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dc.title | Stability of a self-trapping hole in α-quartz | |
dc.contributor.author | Zhang, X. | |
dc.contributor.author | Ong, C.K. | |
dc.contributor.author | Stoneham, A.M. | |
dc.date.accessioned | 2014-10-16T09:41:56Z | |
dc.date.available | 2014-10-16T09:41:56Z | |
dc.date.issued | 1994 | |
dc.identifier.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 | |
dc.identifier.issn | 09538984 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/98009 | |
dc.description.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. | |
dc.source | Scopus | |
dc.type | Article | |
dc.contributor.department | PHYSICS | |
dc.description.doi | 10.1088/0953-8984/6/29/007 | |
dc.description.sourcetitle | Journal of Physics Condensed Matter | |
dc.description.volume | 6 | |
dc.description.issue | 29 | |
dc.description.page | 5647-5656 | |
dc.description.coden | JCOME | |
dc.identifier.isiut | A1994NY30400007 | |
Appears in Collections: | Staff Publications |
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