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首页> 外文期刊>Physical review >Insights into the atomic and electronic structure triggered by ordered nitrogen vacancies in CrN
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Insights into the atomic and electronic structure triggered by ordered nitrogen vacancies in CrN

机译：深入了解CrN中有序氮空位引发的原子和电子结构

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摘要

We report on the atomic and electronic structure of ordered nitrogen vacancies in CrN by using spherical aberration-corrected high-resolution transmission electron microscopy, electron energy-loss spectra, and ab initio calculations. The ordered nitrogen vacancies are identified to be distributed on {111} atomic planes. The vacancy concentrations were evaluated by quantitative high-resolution transmission electron microscopy. A direct consequence of the ordered nitrogen vacancies is a lattice shrinking leading to a reduced lattice constant, displaying a distorted CrN. The experimental measured lattice constant is quantitatively compared to the ab initio calculations. A relationship between the lattice constant and nitrogen vacancy concentration is theoretically and experimentally established, and quantitatively compared. The presence of the ordered N vacancies further induces the electronic changes as reflected in a very small core-level shift as well as a shift of the volume plasmon energy. Moreover, the change of the ionicity in CrN with nitrogen vacancy concentration is revealed. A direct relation between the covalent-ionic level of the bonding and the nitrogen vacancy concentration is shown.
机译：我们通过使用球面像差校正的高分辨率透射电子显微镜，电子能量损失谱和从头算来报告CrN中有序氮空位的原子和电子结构。确定有序氮空位分布在{111}原子平面上。通过定量高分辨率透射电子显微镜评估空位浓度。有序氮空位的直接结果是晶格收缩，导致晶格常数降低，显示出扭曲的CrN。将实验测得的晶格常数与从头算计算进行定量比较。理论上和实验上建立了晶格常数和氮空位浓度之间的关系，并进行了定量比较。有序的N个空位的存在进一步引起电子变化，这反映在非常小的核能级移动以及体积等离子体激元能量的移动中。此外，揭示了CrN中离子性随氮空位浓度的变化。显示了键的共价离子水平与氮空位浓度之间的直接关系。

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  • 来源
    《Physical review》 |2013年第1期|014104.1-014104.9|共9页
  • 作者

    Zaoli Zhang; Hong Li; Rostislav Daniel; Christian Mitterer; Gerhard Dehm;

  • 作者单位

    Erich Schmid Institute of Materials Science, Austrian Academy of Sciences, Leoben, Austria;

    Erich Schmid Institute of Materials Science, Austrian Academy of Sciences, Leoben, Austria;

    Department of Physical Metallurgy and Materials Testing, Montanuniversitaet Leoben, Austria;

    Department of Physical Metallurgy and Materials Testing, Montanuniversitaet Leoben, Austria;

    Erich Schmid Institute of Materials Science, Austrian Academy of Sciences, Leoben, Austria,Department of Materials Physics, Montanuniversitaet Leoben, Leoben, Austria;

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  • 正文语种 eng
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  • 关键词

    electron energy loss spectroscopy;

    机译：电子能量损失谱;

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