Phys. Rev. Lett. 88, 086403 (2002) [4 pages]First-Principles Theory of the EPR g Tensor in Solids: Defects in QuartzReceived 17 September 2001; published 11 February 2002 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. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.086403
DOI:
10.1103/PhysRevLett.88.086403
PACS:
71.15.-m, 61.72.Bb, 76.30.-v
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