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A first principles study of native defects in α-quartz

2003; Elsevier BV; Volume: 202; Linguagem: Inglês

10.1016/s0168-583x(02)01845-1

1872-9584

Guido Roma, Yves Limoge,

Solid-state spectroscopy and crystallography

We present a study of several neutral and charged oxygen and silicon defects in α-quartz. We performed plane waves pseudopotential calculations in the framework of density functional theory in the local density approximation. We will show the structures that we obtained for vacancies and interstitials in several charge states and the corresponding formation energies. We discuss the reciprocal dependence of formation energies of charged defects (and thus concentrations) and the electron chemical potential on each other and we determine the latter by iterative self-consistent solution of the equation imposing charge neutrality. Results on defect concentrations, their dependence on oxygen partial pressure, and self-doping effects are presented.