First-Principles Theory of the EPRgTensor in Solids: Defects in Quartz

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 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 EPR g tensors in the solid state and find the results to be in excellent agreement with experiment for the E1 and substitutional phosphorus defect centers in quartz.