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Efficient method for Li doping of α-rhombohedral boron

机译：锂掺杂α-菱形六面体硼的有效方法

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摘要

Li doping is a promising method for achieving metallization of α-rhombohedral boron (a-boron for short), which is a potential candidate for a high-T_c superconducting material. Toward this end, a serious drawback has been the difficulty of doping α-boron, even though there are theoretical predictions claiming that it should be easy. This discrepancy has been systematically studied by the ab initio pseudopotential method through calculations of various structural and phonon properties of the material. For this study, a comparison with β-boron is important because experimental data are available in this case. The present results demonstrate that while Li doping is difficult for a-boron under normal conditions, it is easy for β-boron, which is completely consistent with experiments. The difference between these crystals originates from the contrasting characteristics of the bonding. For a-boron, the bonding requirement of the host crystal is fulfilled so well that the only way for a Li atom to enter the crystal is through the antibonding states. Electronically, this is favorable because it causes an almost perfect rigid-band shift without modifying the bonding nature of the host crystal. In terms of structural effects, Li doping causes a slight decrease in the cell angle α_(rh) as well as softening of the elastic properties. A striking effect of Li doping is manifested in substantial phonon softening of the librational mode. These changes can be regarded as reliable criteria for the experimental detection of Li inclusion. On the other hand, β-boron can be characterized as a frustrated system, and the crystal has a propensity to welcome guest atoms in order to eliminate ill-connected bonds. As a result, even though Li is easily incorporated into β-boron, the carriers are not activated for electrical conduction. The remaining problem is how to overcome the difficulty of Li doping of a-boron. The most important contribution of this study lies in demonstrating the usefulness of high-pressure synthesis as an efficient doping method.
机译：锂掺杂是实现α-菱面体硼（简称a-硼）金属化的有前途的方法，这是高T_c超导材料的潜在候选者。为此，尽管有理论预测声称它很容易，但严重的缺点是难以掺杂α-硼。通过计算材料的各种结构和声子特性，通过从头算假电位方法对这种差异进行了系统地研究。在本研究中，与β硼进行比较非常重要，因为在这种情况下可以获得实验数据。目前的结果表明，尽管在正常条件下对a硼来说，Li掺杂比较困难，但对β硼来说，掺杂却很容易，这与实验是完全一致的。这些晶体之间的差异源于结合的对比特征。对于硼，基质晶体的键合要求得到了很好的满足，以至于锂原子进入晶体的唯一途径是通过反键态。在电子方面，这是有利的，因为它会导致几乎完美的刚性带位移，而不会改变基质晶体的键合性质。就结构效果而言，Li掺杂引起晶胞角α_（rh）的略微减小以及弹性性质的软化。锂掺杂的惊人效果体现在解放模式的声子软化上。这些变化可以看作是检测锂夹杂物的可靠标准。另一方面，β-硼可以被描述为一个受挫的体系，并且晶体具有欢迎客体原子的倾向，以便消除键合不良的键。结果，即使将Li容易地结合到β-硼中，也不会激活载流子以进行导电。剩下的问题是如何克服锂掺杂锂的困难。这项研究的最重要贡献在于证明高压合成作为一种有效的掺杂方法的有用性。

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  • 来源
    《Physical review》 |2011年第9期|p.094117.1-094117.13|共13页
  • 作者

    H. Dekura; K. Shirai; A. Yanase;

  • 作者单位

    Nanoscience and Nanotechnology Center, Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, lbaraki, Osaka 567-0047, Japan;

    Nanoscience and Nanotechnology Center, Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, lbaraki, Osaka 567-0047, Japan;

    Nanoscience and Nanotechnology Center, Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, lbaraki, Osaka 567-0047, Japan;

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  • 关键词

    elemental semiconductors; theories and models of crystal defects; elemental semiconductors;

    机译：元素半导体晶体缺陷的理论和模型;元素半导体;

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