title: First-principles theory of the EPR g tensor 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 E(1)(prime) and substitutional phosphorus defect centers in quartz.
authors.affiliation: TCM Group, Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, United Kingdom.
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.forename: Francesco
authors.initials: F
authors.lastname: Mauri