First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium

摘要

Density functional theory (DFT) with local density approximation has been used to calculate the formation energy (E~F) of the neutral vacancy in germanium single crystal. It was shown that careful checking of convergence with respect to the number of k-points is necessary when calculating the formation energy of the intrinsic point defects in Ge. The formation energy of the single neutral vacancy was estimated at 2.35 eV which is in excellent agreement with published experimental data.