Diffusion of muonium and hydrogen in diamond

Abstract

Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study the influence of vibrational mode quantization on the effective free-energy barriers Delta F for impurity diffusion, which are renormalized respect to the zero-temperature classical calculation. For the transition from a tetrahedral (T) site to a bond-center (BC) position, Delta F is larger for hydrogen than for muonium, and the opposite happens for the transition from BC to T. The calculated effective barriers decrease for rising temperature, except for the muonium transition from T to BC sites. Calculated jump rates are in good agreement to available muon spin rotation data.