Please use this identifier to cite or link to this item:
Title: Stability of a self-trapping hole in α-quartz
Authors: Zhang, X. 
Ong, C.K. 
Stoneham, A.M.
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.
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
ISSN: 09538984
DOI: 10.1088/0953-8984/6/29/007
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Oct 14, 2021


checked on Oct 7, 2021

Page view(s)

checked on Oct 14, 2021

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.