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Electronic properties and hyperfine fields of nickel-related complexes in diamond

机译：金刚石中镍相关配合物的电子性质和超精细场

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摘要

We carried out a first-principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated configurations or forming complexes with other defects, such as vacancies and boron and nitrogen dopants. The results, in terms of spin, symmetry, and hyperfine fields, were compared with the available experimental data on electrically active centers in synthetic diamond. Several microscopic models, previously proposed to explain those data, have been confirmed by this investigation, while some models could be discarded. We also provided insights into the microscopic structure of several of those centers.
机译：我们对金刚石中与镍相关的缺陷中心的微观特性进行了第一性原理研究。已经考虑了几种涉及取代和填隙镍杂质的构型，要么是孤立构型，要么是与其他缺陷（如空位，硼和氮掺杂剂）形成复合物。将结果在自旋，对称和超精细场方面与合成金刚石电活性中心的可用实验数据进行了比较。这项研究已经证实了先前提议用来解释这些数据的几种微观模型，而有些模型可以被丢弃。我们还提供了对其中一些中心的微观结构的见解。

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  • 来源
    《Physical review》 |2009年第11期|513-522|共10页
  • 作者

    R. Larico; J. F. Justo; W. V. M. Machado; L. V. C. Assali;

  • 作者单位

    Instituto de Fisica, Universidade de Sao Paulo, CP 66318, CEP 05314-970 Sao Paulo, Sao Paulo, Brazil;

    Escola Politecnica, Universidade de Sao Paulo, CP 61548, CEP 05424-970 Sao Paulo, Sao Paulo, Brazil;

    Instituto de Fisica, Universidade de Sao Paulo, CP 66318, CEP 05314-970 Sao Paulo, Sao Paulo, Brazil;

    Instituto de Fisica, Universidade de Sao Paulo, CP 66318, CEP 05314-970 Sao Paulo, Sao Paulo, Brazil;

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  • 正文语种 eng
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  • 关键词

    theories and models of crystal defects; elemental semiconductors;

    机译：晶体缺陷的理论和模型;元素半导体;

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