Abstract
Due to the maturing of density functional theory (DFT) calculation techniques and the increase of computing power, considerable progress has been made in the application of DFT calculation for the development of high quality silicon (Si) and germanium (Ge) substrates. In this paper, an overview is given on the useful application of DFT calculations for the control and engineering of intrinsic point defects in Si and Ge single crystal growth from a melt and the metal gettering in Si wafers.
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