First-principles pseudopotential calculations are reported for the lattice distortion and electronic properties of the Al substitutional defect in alpha quartz. We determine microscopical properties of the center such as Al coordination, symmetry of the distorted lattice and defect-induced electronic states. The localization properties of the electronic spin density of this paramagnetic color center are investigated. Our results show that the spin density is evenly distributed on the four oxygen nearest neighbors to Al in contrast to phenomenological model results.

Microscopic structure of the substitutional Al defect in alpha quartz

Dal Corso, Andrea
2000-01-01

Abstract

First-principles pseudopotential calculations are reported for the lattice distortion and electronic properties of the Al substitutional defect in alpha quartz. We determine microscopical properties of the center such as Al coordination, symmetry of the distorted lattice and defect-induced electronic states. The localization properties of the electronic spin density of this paramagnetic color center are investigated. Our results show that the spin density is evenly distributed on the four oxygen nearest neighbors to Al in contrast to phenomenological model results.
2000
61
4
2621
2625
http://link.aps.org/doi/10.1103/PhysRevB.61.2621
Magagnini, M; Giannozzi, P; Dal Corso, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13493
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