Quantum estimation of impurity effect for KDP crystal growth

Many researchers have studied the impurity effect, which usually prevents step propagation of crystal surface. However, this effect has never been analyzed quantum-theoretically. Four aspects of impurity effect by metal ion for KDP crystal were investigated in this study by using Gaussian software and their tendencies were quantitatively considered through calculation results of quantum chemistry such as atomic charge and electrostatic potential of impurity. In particular, electrostatic distribution of impurity molecule is an important factor for impurity effect because the attractive force between (1 0 0) face and impurity can be predicted from these distributions.