First-Principles Theory of the EPRTensor in Solids: Defects in Quartz
- 11 February 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 88 (8), 086403
- https://doi.org/10.1103/physrevlett.88.086403
Abstract
A theory for the reliable prediction of the EPR 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 tensors in the solid state and find the results to be in excellent agreement with experiment for the and substitutional phosphorus defect centers in quartz.
Other Versions
This publication has 19 references indexed in Scilit:
- Electronic structure and hyperfine parameters of substitutional Al and P impurities in silicaPhysical Review B, 2002
- Centers in AmorphousRevisited: A New Look at an Old ProblemPhysical Review Letters, 2001
- Electronic Structure of Defect Centers P1, P2, and P4 in P-Doped SiO2The Journal of Physical Chemistry B, 2001
- Structure and Generation Mechanism of the Peroxy-Radical Defect in Amorphous SilicaPhysical Review Letters, 2001
- All-electron magnetic response with pseudopotentials: NMR chemical shiftsPhysical Review B, 2001
- Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit OperatorsJournal of the American Chemical Society, 2000
- First-principles calculations of defects in oxygen-deficient silica exposed to hydrogenPhysical Review B, 2000
- Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional TheoryThe Journal of Physical Chemistry A, 1997
- Structure and Hyperfine Parameters ofCenters in-Quartz and in VitreousPhysical Review Letters, 1997
- First-principles calculations of hyperfine parametersPhysical Review B, 1993