Journal
PHYSICAL REVIEW B
Volume 61, Issue 4, Pages R2401-R2404Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.R2401
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A complete microscopic picture of the germanium vacancy is presented, and our results are compared with recent measurements. We analyze, through first principles calculations, the structural relaxations, Jahn-Teller distortions, and orbitals for the charge states (+ +, +, 0, -, - -). The formation energies for the different charge states are presented, as well as the positions of the (+ +/+), (+/0), (0/-), and (-/- -) levels, and we obtain that the vacancy in Ge is not an Anderson negative-U system, as opposed to the silicon vacancy. We propose as an explanation a much smaller electron-lattice coupling for the E mode in germanium than in silicon.
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