Structure of the self-trapped exciton in quartz

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Abstract
We propose a structure for the self-trapped exciton in α-quartz on the basis of ab initio Hartree-Fock cluster calculations. It involves the displacement of a single oxygen atom in a direction nearly parallel to the hexagonal axis so that the shorter of its two silicon-oxygen bonds is lengthened. The energy and polarization of the recombination luminescence, the fine-structure parameters of the triplet state, and the magnitude and sign of the transient volume change induced by self-trapping are all correctly predicted. The calculations show no evidence for hole self-trapping in a similar geometry.

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