The behavior of H in crystalline material has been the object of intense experimental interest, but understanding has been limited by the absence of reliable theoretical calculations. Advanced techniques were here used to investigate the properties of H with regard to stable configurations, migration paths, and cooperative interactions. The calculations were based upon local density functional theory, and involved  ab initio  pseudopotentials in a super-cell geometry. The results were used to supplement the current understanding of the observed phenomena. A novel mechanism for H-induced damage was proposed.

C.G.Van de Walle, Y.Bar-Yam, S.T.Pantelides: Physical Review Letters, 1988, 60[26], 2761-4