Physics – Condensed Matter – Materials Science
Scientific paper
2011-11-07
Phys. Rev. B 85, 014117 (2012)
Physics
Condensed Matter
Materials Science
5 pages, 2 figures, 1 table
Scientific paper
We performed first-principle calculations based on the supercell and cluster approaches to investigate the neutral Al impurity in smoky quartz. Electron paramagnetic resonance measurements suggest that the oxygens around the Al center undergo a polaronic distortion which localizes the hole being on one of the four oxygen atoms. We find that the screened exchange hybrid functional successfully describes this localization and improves on standard local density approaches or on hybrid functionals that do not include enough exact exchange such as B3LYP. We find a defect level at about 2.5 eV above the valence band maximum, corresponding to a localized hole in a O 2p orbital. The calculated values of the g tensor and the hyperfine splittings are in excellent agreement with experiment.
Gillen Roland
Robertson John
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