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 (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 $\mathrm{g}$-tensors in the solid state and find the results to be in excellent agreement with experiment for the $E_1^{\prime }$ and substitutional P defect centers in quartz.

5 pages, 4 tables

References in corpus (1)

• All-electron magnetic response with pseudopotentials: NMR chemical shifts

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