The Si-K and Si-L2,3 edges of the electron energy-loss near-edge spectra of a model of an extended inactive defect in Si with no dangling bonds were calculated by using an ab initio method which included the electron-hole interaction. In this method, atom-by-atom excitation was possible. The calculated results were considered within the context of the subtle structural differences in the local atomic environment. A comparison of the results with measured data revealed satisfactory agreement. The method could be applied to other more complicated defective systems such as grain boundaries and interfaces.

Ab initio Calculation of Si-K and Si-L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon. Y.Chen, S.D.Mo, M.Kohyama, H.Kohno, S.Takeda, W.Y.Ching: Materials Transactions, 2002, 43[7], 1430-4