%0 Journal Article
%T Floating bonds and gap states in a-Si and a-Si:H from first principles calculations
%A M. Fornari
%A M. Peressi
%A S. de Gironcoli
%A A. Baldereschi
%J Physics
%D 1999
%I arXiv
%R 10.1209/epl/i1999-00413-7
%X We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected densities of states (DOS) and an accurate analysis of the valence charge distribution clearly indicate the fundamental contribution of T_5 defects in originating gap states through their nearest neighbors. The interaction with hydrogen can reduce the DOS in the gap annihilating T_5 defects.
%U http://arxiv.org/abs/cond-mat/9906223v1