First principles theory of the EPR g-tensor in solids: E'_1 defect in quartz

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  • 4 October 2001
Abstract
A theory for the reliable prediction of the EPR g-tensor for paramagnetic defects in solids is presented. It is based on density functional theory and on the gauge including projector augmented wave (GIPAW) approach to the calculation of all-electron magnetic response. The method is validated by comparison with existing quantum chemical and experimental data for a selection of diatomic radicals. We then perform the first prediction of an EPR g-tensor in the solid state and find the result to be in excellent agreement with experiment for the E'_1 defect center in quartz.

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