Elsevier, Materials Science in Semiconductor Processing, 4-5(9), p. 498-502
DOI: 10.1016/j.mssp.2006.08.045
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Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V0), negatively charged (V-) and double negatively charged (V=) vacancies were calculated by using symmetry-constrained atomic relaxations, as well as a nudged elastic band scheme. The formation energy of the neutral vacancy is estimated at 2.6 eV, whereas 0.4, 0.1 and 0.04 eV are obtained for migration barriers of V0, V- and V=, respectively. These figures account well for the formation kinetics of vacancy-impurity complexes in Ge at cryogenic temperatures, and are also in line with measured self-diffusion activation barriers obtained at elevated temperatures.