Kerridge, A. and Harker, A.H. and 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.
| Type: | Article |
|---|---|
| Title: | Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1088/0953-8984/16/47/024 |
| Publisher version: | http://dx.doi.org/10.1088/0953-8984/16/47/024 |
| Language: | English |
| Additional information: | Text made available to UCL Discovery by kind permission of IOP Publishing, 2012 |
| UCL classification: | UCL > School of BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry |
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