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Title: O- in GaP: A negative-U centre
Authors: Khoo, G.S.
Ong, C.K. 
Issue Date: 1993
Citation: Khoo, G.S., Ong, C.K. (1993). O- in GaP: A negative-U centre. Journal of Physics: Condensed Matter 5 (23) : 3917-3924. ScholarBank@NUS Repository.
Abstract: The authors have determined the equilibrium configurations of O +, O0 and O- states for O in GaP using a self-consistent semi-empirical method. A centred configuration is found for both the O+ and the O0 states, consistent with experimental results while the O- state has the O atom heavily latticerelaxed from its original O0 state. The energy barrier between the metastable centred O- and the stable heavily lattice-relaxed original off-centred O- is only 0.12 eV, small enough to be compatible with experimental findings, with the defect levels (+/0) and (0/-) exhibiting an inversion in the ordering. Thus, a negative-U behaviour is demonstrated here and a charge-transfer reaction is postulated for O- in the GaP system to account for the large lattice relaxation upon capture of the second electron.
Source Title: Journal of Physics: Condensed Matter
ISSN: 09538984
DOI: 10.1088/0953-8984/5/23/017
Appears in Collections:Staff Publications

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