Microscopic structure of the substitutional Al defect in α quartz

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