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Hydrostatic pressure induced three-dimensional Dirac semimetal in black phosphorus

机译：静压诱导黑磷中三维三维狄拉克半金属

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摘要

We present the first-principles studies on the hydrostatic pressure effect of the electronic properties of black phosphorus. We show that the energy bands crossover around the critical pressure P_c = 1.23 GPa; with increasing pressure, the band reversal occurs at the Z point and evolves into 4 twofold-degenerate Dirac cones around the Z point, suggesting that pressured black phosphorus is a 3D Dirac semimetal. With further increasing pressure the Dirac cones in the Γ-Z line move toward the Γ point and evolve into two hole-type Fermi pockets, and those in the Z-M lines move toward the M point and evolve into two tiny electron-type Fermi pockets, and a band above the Z-M line sinks below E_F and contributes four electron-type pockets. A clear Lifshitz transition occurs at P_c from semiconductor to 3D Dirac semimetal. Such a 3D Dirac semimetal is protected by the nonsymmorphic space symmetry of bulk black phosphorus. These suggest the bright perspective of black phosphorus for optoelectronic and electronic devices due to its easy modulation by pressure.
机译：我们提出了关于黑磷电子特性的静水压力效应的第一性原理研究。我们显示能带在临界压力P_c = 1.23 GPa附近交叉；随着压力的增加，能带反转发生在Z点，并在Z点周围演化为4个双重简并的Dirac锥，这表明加压的黑磷是3D Dirac半金属。随着压力的进一步增加，Γ-Z线中的狄拉克锥向Γ点移动并演变为两个孔型费米腔，而ZM线中的狄拉克锥向M点运动并演变为两个小电子型费米腔， ZM线上方的谱带下陷至E_F下方，并贡献了四个电子型腔。从半导体到3D Dirac半金属的P_c发生清晰的Lifshitz过渡。这种3D Dirac半金属受到块状黑磷的非对称空间对称性的保护。这些表明黑磷由于易于通过压力进行调制，因此在光电子和电子设备中具有广阔的前景。

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  • 来源
    《Physical review》 |2016年第19期|195434.1-195434.7|共7页
  • 作者

    Peng-Lai Gong; Da-Yong Liu; Kai-Shuai Yang; Zi-Ji Xiang; Xian-Hui Chen; Zhi Zeng; Shun-Qing Shen; Liang-Jian Zou;

  • 作者单位

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei, 230031, China;

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei, 230031, China;

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei, 230031, China;

    Department of Physics, University of Science and Technology of China, Hefei, 230026, China;

    Department of Physics, University of Science and Technology of China, Hefei, 230026, China;

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei, 230031, China,University of Science and Technology of China, Hefei, 230026, China;

    Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong, China;

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei, 230031, China,University of Science and Technology of China, Hefei, 230026, China;

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