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    188宝金博页面版: 【精品】Abinitiosupercellcalculationsonnitrogen-vacancycenterindiamonditselectronicstruc

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    内容提示： arXiv:0803.1267v1 [cond-mat.other] 8 Mar 2008Ab initio supercell calculations on nitrogen-vacancy center indiamond: its electronic structure and hyperfine tensorsAdam Gali,1, 2Maria Fyta,2and Efthimios Kaxiras21Department of Atomic Physics, Budapest University of Technology and Economics,Budafoki ? ut 8., H-1111, Budapest, Hungary2Department of Physics and School of Engineering and Applied Sciences,Harvard University, Cambridge, Massachusetts 02138, USAAbstractThe nitrogen-vacancy center in diamond is a...

    文档格式：PDF | 页数：28 | 浏览次数：63 | 上传日期：2013-10-21 12:23:40 | 文档星级：
    arXiv:0803.1267v1 [cond-mat.other] 8 Mar 2008Ab initio supercell calculations on nitrogen-vacancy center indiamond: its electronic structure and hyperfine tensorsAdam Gali,1, 2Maria Fyta,2and Efthimios Kaxiras21Department of Atomic Physics, Budapest University of Technology and Economics,Budafoki ´ ut 8., H-1111, Budapest, Hungary2Department of Physics and School of Engineering and Applied Sciences,Harvard University, Cambridge, Massachusetts 02138, USAAbstractThe nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubitsconcept in quantum information. Even though this defect is known for a long time, its electronicstructure and other properties have not yet been explored in detail. We study the properties of thenitrogen-vacancy center in diamond through density functional theory within the local spin densityapproximation, using supercell calculations. While this theory is strictly applicable for ground stateproperties, we are able to give an estimate for the energy sequence of the excited states of thisdefect.We also calculate the hyperfine tensors in the ground state.The results clearly showthat: (i) the spin density and the appropriate hyperfine constants are spread along a plane andunevenly distributed around the core of the defect; (ii) the measurable hyperfine constants can befound within about 7?A from the vacancy site. These results have important implications on thedecoherence of the electron spin which is crucial in realizing the spin qubits in diamond.PACS numbers: 71.15.Mb, 71.55.Ht, 61.72.Bb, 61.72.Ji1

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