On the method of atomic radius determination in SCF-Xα-SW calculation

The electronic structures of impurity in silicon have been studied by SCF-Xα-SW method. It is shown that the electronic structure is depending strongly on the atomic radius in the cluster. The authors have proposed two rules to determine the atomic radius: 1) Adjusting the atomic radius of master element according to the band properties of crystal; 2) Determining the radius of impurities in terms of minimizing the total energy of cluster. The calculations of electronic structure of Si:Pd and Si:Pd systems have demonstrated that these rules are efficient