An investigation was made of neutral (D0) and charged (D-, D+) dangling bonds by means of  ab initio  molecular dynamics simulations. The adiabatic potential surfaces of dangling bonds were calculated, and 2 types of dangling bond were found. This revealed a negative effective-U for the normal configuration and a positive effective-U for the flipped configuration. On the basis of the results, a model was proposed for the mechanism of the Staebler-Wronski effect.

N.Orita, T.Matsumura, H.Katayama-Yoshida: Materials Science Forum, 1995, 196-201, 1001-6