Pickard, CJ;
Mauri, F;
(2002)
First-principles theory of the EPR g tensor in solids: Defects in quartz.
PHYS REV LETT
, 88
(8)
, Article 086403. 10.1103/PhysRevLett.88.086403.
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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' and substitutional phosphorus defect centers in quartz.
| Type: | Article |
|---|---|
| Title: | First-principles theory of the EPR g tensor in solids: Defects in quartz |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.88.086403 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.88.086403 |
| Language: | English |
| Keywords: | PSEUDOPOTENTIALS, SILICA, SIO2 |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/121612 |
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