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首页> 外文期刊>Physical review >Electronic structures of transition metal dipnictides XPn_2 (X = Ta, Nb; Pn = P, As, Sb)
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Electronic structures of transition metal dipnictides XPn_2 (X = Ta, Nb; Pn = P, As, Sb)

机译：过渡金属二硫化物XPn_2的电子结构（X = Ta，Nb; Pn = P，As，Sb）

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摘要

The electronic structures and topological properties of transition metal dipnictides XPn_2 (X = Ta, Nb; Pn = P, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the band anticrossing features near the Fermi level can be identified from band structures without spin-orbit coupling, leading to nodal lines in all these compounds. Inclusion of spin-orbit coupling gaps out these nodal lines, leaving only a pair of disentangled electron/hole bands crossing the Fermi level. Therefore, the low-energy physics can be in general captured by the corresponding two-band model with several isolated small Fermi pockets. Detailed analysis of the Fermi surfaces suggests that the arsenides and NbSb_2 are nearly compensated semimetals while the phosphorides and TaSb_2 are not. Based on the calculated band parities, the electron and hole bands are found to be weakly topological nontrivial, giving rise to surface states. As an example, we presented the surface-direction-dependent band structure of the surfaces states in TaSb_2.
机译：使用第一性原理系统地研究了过渡金属二硫化物XPn_2（X = Ta，Nb; Pn = P，As，Sb）的电子结构和拓扑性质。除了小的块状费米表面，还可以从没有自旋轨道耦合的能带结构中识别出费米能级附近的能带反交叉特征，从而在所有这些化合物中形成节线。包括自旋轨道耦合在内的这些节线间隙，仅留下一对穿过费米能级的电子/空穴带解开。因此，通常可以通过具有几个孤立的小费米袋的相应的两波段模型来捕获低能物理学。费米表面的详细分析表明，砷化物和NbSb_2是几乎补偿的半金属，而磷化物和TaSb_2不是。根据计算出的带平价，发现电子带和空穴带的拓扑结构很简单，从而产生了表面态。例如，我们介绍了TaSb_2中表面状态的表面方向相关的能带结构。

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  • 来源
    《Physical review》 |2016年第19期|195106.1-195106.6|共6页
  • 作者

    Chenchao Xu; Jia Chen; Guo-Xiang Zhi; Yuke Li; Jianhui Dai; Chao Cao;

  • 作者单位

    Department of Physics, Zhejiang University, Hangzhou 310036, China;

    Condensed Matter Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036, China;

    Department of Physics, Zhejiang University, Hangzhou 310036, China;

    Condensed Matter Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036, China;

    Condensed Matter Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036, China;

    Condensed Matter Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036, China;

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