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 thenperform 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 P defect centers in quartz.
@article{arxiv.cond-mat/0110092,
title = {First principles theory of the EPR g-tensor in solids: defects in quartz},
author = {Chris J. Pickard and Francesco Mauri},
journal= {arXiv preprint arXiv:cond-mat/0110092},
year = {2009}
}