Diffusion of muonium and hydrogen in diamond

Details Diffusion of muonium and hydrogen in diamond Diffusion of muonium and hydrogen in diamond

2007-12-28

arxiv.org/abs/0712.4351v1

Phys. Rev. Lett. 99, 205504 (2007)

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.99.205504

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.

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