SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATIONS OF THE ELECTRONIC-STRUCTURE OF A HYDROGEN INTERSTITIAL IN CRYSTALLINE SILICON

Using our pseudopotential method, we performed a self-consistent calculation of the electronic states associated with a hydrogen interstitial in crystalline silicon. The configurational structure was deduced from minimum energy considerations. The energetically stable position of hydrogen appears to be at about 3 a.u. from the nearest silicon atom, along the 〈111〉 antibonding direction. © 1979.