Hydrogen and muonium in silicon

Abstract

First principles calculations of the properties of hydrogen and muonium in silicon are presented. H⁺ and H⁻ are shown to have definite preferences for bond-centred and tetrahedral interstitial sites respectively whereas H⁰ (or a muon) is shown to be stable at two sites with almost equal energies, the bond-centred and antibonding sites. The structures of normal and isotropic muonium are discussed. In contrast to common belief the tetrahedral site is shown to be unstable with the muon moving spontaneously towards one of the neighbouring silicon atoms. The barrier to motion between equivalent antibonding sites is low suggesting that the normal muonium signal is isotropic because of motional averaging, not due to the symmetry of a well defined equilibrium site.