Title: Density functional theory study of substitutional oxygen in diamond
Author(s):

	K.M. Etmimi (Physics Department, Faculty of Science, University of Tripoli, Tripoli, Libya) ,
	P.R. Briddon (School of Electrical, Electronic and Computer Engineering Newcastle University, Newcastle upon Tyne, England, NE17RU, UK) ,
	A.M. Abutruma (High Institute for Comprehensive Professions (Al-Shmokh Institution), Tripoli, Libya) ,
	A. Sghayer (Physics Department, Faculty of Science, University of Tripoli, Tripoli, Libya) ,
	S.S. Farhat (Physics Department, Faculty of Science, University of Tripoli, Tripoli, Libya)

A few studies have been recently presented for the existence of oxygen in diamond, for example, the N3 EPR centres have been theoretically and experimentally assigned the model made up from complex of substitutional nitrogen and substitutional oxygen as nearest neighbours. We present ab initio calculations of substitutional oxygen in diamond in terms of stability, electronic structures, geometry and hyperfine interaction and show that substitutional oxygen with C_2v, S=1 is the ground state configuration. We find that oxygen produces either a donor or acceptor level depending on the position of the Fermi level.

Key words: density functional theory, diamond, oxygen, hyperfine interaction
PACS: 31.15.E-, 81.05.ug, 31.30.Gs

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