Ab initio cluster calculations of defects in solids
- 16 November 1992
- journal article
- Published by The Royal Society in Philosophical Transactions A
- Vol. 341 (1661), 351-360
- https://doi.org/10.1098/rsta.1992.0107
Abstract
A method based on local density functional theory is described which leads to the rapid determination of the structure, vibrational and electronic properties of clusters as large as 100-150 atoms. The technique is particularly suitable for molecular solids, covalently bonded materials where the clusters are terminated by hydrogen, and to ionic systems where the termination consists of a set of distributed charges. The strengths and weaknesses of the method are detailed together with an application to the interstitial carbon-oxygen complex in silicon where oxygen is found to be over-coordinated. The good agreement obtained for the vibrational modes of the complex lends support to the unusual structure found.Keywords
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