Kerridge, A.; Harker, A.H.; Stoneham, A.M.; (2004) Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond. Journal of Physics Condensed Matter , 16 (47) pp. 8743-8751. 10.1088/0953-8984/16/47/024.

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Abstract

Most solid-state electronic structure calculations are based on quantum electrons and classical nuclei. These calculations either omit quantum zero-point motion and tunnelling, or estimate it in an extra step. Such quantum effects are especially significant for light nuclei, such as the proton or its analogue, μ+. We propose a simple approach to including such quantum behaviour, in a form readily integrated with standard electronic structure calculations. This approach is demonstrated for a number of vacancy-containing defect complexes in diamond. Our results suggest that for the NHV- complex, quantum motion of the proton between three equivalent potential energy minima is sufficiently rapid to time-average measurements at X-band frequencies.

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