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Title: Self-trapping at aluminium-alkali centres in alpha -quartz
Authors: Zhang, X. 
Ong, C.K. 
Issue Date: 1995
Source: Zhang, X., Ong, C.K. (1995). Self-trapping at aluminium-alkali centres in alpha -quartz. Journal of Physics: Condensed Matter 7 (45) : 8577-8585. ScholarBank@NUS Repository.
Abstract: We present a calculation of the self-trapping properties in alpha -quartz of aluminium-sodium centres using a Mott-Littleton calculation. It is found that the hole in (AlO4/M)0 with M=Na is most energetically favourable to self-trap at an oxygen atom nearest to the Al ion with a 'short' bond. It is also found that the Na ion is in the nearby c-axis channel on the long-bond side of the Al ion. These calculated results agree well with the experimental results. We also found that the hole is also energetically favourable to self-trap at an oxygen ion next nearest to the Al ion. The hole-trapping energies in the two cases are similar and therefore their sites may not be easily distinguished in the experiment.
Source Title: Journal of Physics: Condensed Matter
ISSN: 09538984
DOI: 10.1088/0953-8984/7/45/013
Appears in Collections:Staff Publications

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