Mott-littleton calculations on defects in α-quartz

Abstract

This paper contains a detailed analysis of the results of Mott-Littleton calculations on defects assoCiated with radiation damage in aquartz. These results include defect geometries, binding energies, and vibrational frequencies calculated for some H + containing centers. Comparison is made with available experimental data for those aluminium centers which are compensated by electron-holes and H+.