Local-density-functional calculations of the vacancy-oxygen center in Ge

Abstract

We carry out a comprehensive density-functional study of the vacancy-oxygen (VO) center in germanium using large H-terminated Ge clusters. The importance of a nonlinear core correction to account for the involvement of the $3d$ electrons in Ge-O bonds is discussed. We calculate the electrical levels and the vibrational modes of ${\mathrm{VO}}^{0}$, ${\mathrm{VO}}^{\ensuremath{-}}$, and ${\mathrm{VO}}^{=}$ finding close agreement with experiment. We also explore the reorientation, migration, and dissociation mechanisms of neutral and negatively charged VO and compare the calculated energy barriers with experimental data. We conclude that the defect is likely to anneal through both mechanisms.