金刚石中代位氧的密度泛函理论研究
Density functional theory study of substitutional oxygen in diamond
摘要：
近年来，对金刚石中氧的存在进行了一些研究，如从理论上和实验上将N3 EPR中心归属于由取代氮和取代氧作为近邻的络合物组成的模型。从稳定性、电子结构、几何构型和超精细相互作用等方面对金刚石中的氧进行了从头算计算，结果表明，含C的氧$_{2v}\,$，$S=1$是基态构型.我们发现，氧产生施主或受主能级取决于费米能级的位置。
英文摘要：
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.
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