Various optimization methods are applied to parametric identification of interatomic potentials. The problem of choosing parameters of the Tersoff potential in the case of covalently bonded...

Point defects play a key role in many of the microelectronics device technologies. Knowledge of the properties of point defects and characteristics of their behavior during radiative synthesis of microstructures for use in silicon devices allows one to optimize the conditions of their production, improve their quality and improve the electronic properties. To a large extent this was due to the complexity of measuring the parameters of point defects. In this situation, of valuable help in studying the properties of point defects is numerical modeling, especially with the use of quantum mechanical methods based on density functional theory approach. The paper describes a systematic study of the effect of various quantum−mechanical simulation approximations influence the calculated energy parameters of defects as applied to simple point defects in silicon. We have demonstrated that the choice of the form of the exchange−correlation functional has the strongest effect on the predicted defect formation energy, whereas the variation of the other considered approximations is of secondary importance for simulation predictions.