Abstract
Pseudopotential density-functional theory calculations are reported for the microscopic structure of H and Na complexes with substitutional Al in \ensuremath{\alpha} quartz. Equilibrium sites for the H impurity are discussed and their properties are compared to available experimental data. Present calculations confirm previous beliefs on preferred H sites and on assignments of H-induced infrared absorption bands. The equilibrium configuration for the Al-Na complex is calculated and the electronic properties of both complexes are discussed and compared to that of the Al-hole color center. Impurity-specific electronic states are clearly identified.
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