Interstitial muons and hydrogen in diamond and silicon

Abstract

The authors have calculated self-consistent total-energy surface for hydrogen present interstitially as H⁺, H⁰ and H₂ in crystalline silicon and diamond. The dissimilarities of the two materials are more evident than their similarities, for they show molecular hydrogen to be the stable form in silicon, and atomic hydrogen to be the stable form in diamond in the absence of impurities. The energy surfaces for H⁰ and H⁺ are complex, with minima too small to trap the atoms when zero-point energy is taken into account. They discuss their results in relation to other theories and to the normal and anomalous muonium ( mu ⁺e^-) experiments.