Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Quantum behaviour of hydrogen and muonium in vacancy-containing complexes in diamond
AU - Kerridge, Andrew
AU - Harker, A. H.
AU - Stoneham, A. M.
PY - 2004/12/1
Y1 - 2004/12/1
N2 - Most solid-state electronic structure calculations are based on quantum electrons and classical nuclei. These calculations either omit quantum zeropoint 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, mu(+). 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.
AB - Most solid-state electronic structure calculations are based on quantum electrons and classical nuclei. These calculations either omit quantum zeropoint 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, mu(+). 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.
KW - SELF-CONSISTENT CALCULATIONS
KW - CRYSTALLINE SILICON
KW - SHALLOW DEFECTS
KW - SEMICONDUCTORS
U2 - 10.1088/0953-8984/16/47/024
DO - 10.1088/0953-8984/16/47/024
M3 - Journal article
VL - 16
SP - 8743
EP - 8751
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
SN - 0953-8984
IS - 47
ER -