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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Topological Dirac states in transition-metal monolayers on graphyne
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Topological Dirac states in transition-metal monolayers on graphyne

机译：Graphyne过渡金属单层中的拓扑狄拉克州

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摘要

Realizing topological Dirac states in two-dimensional (2D) magnetic materials is particularly important to spintronics. Here, we propose that such states can be obtained in a transition-metal (Hf) monolayer grown on a 2D substrate with hexagonal hollow geometry (graphyne). We find that the significant orbital hybridizations between Hf and C atoms can induce sizable magnetism and bring three Dirac cones at/around each high-symmetry K(K') point in the Brillouin zone. One Dirac cone is formed by pure spin-up electrons from the d(z2) orbital of Hf, and the remaining two are formed by crossover between spin-up electrons from the dz2 orbital and spin-down electrons from the hybridization of the d(xy/x2-y2) orbitals of Hf atoms and the p(z) orbital of C atoms. We also find that the spin-orbit coupling effect can open sizable band gaps for the Dirac cones. The Berry curvature calculations further show the nontrivial topological nature of the system with a negative Chern number C = -3, which is mainly attributed to the Dirac states. Molecular dynamics simulations confirm the system's thermodynamic stability approaching room temperature. The results provide a new avenue for realizing the high-temperature quantum anomalous Hall effect based on 2D transition-metals.
机译：实现二维（2D）磁性材料中的拓扑Dirac状态对于闪闪发光的态度尤为重要。这里，我们提出在具有六边形中空几何形状（Graphyne）的2D基板上生长的过渡金属（HF）单层中可以获得这些状态。我们发现HF和C原子之间的显着轨道杂交可以诱导相当大的磁性，并在布里渊区中的每个高对称k（k'）点围绕/围绕每个高对称k（k'）点。来自HF的D（Z2）轨道的纯旋转电子形成一个狄拉科锥，并且其余的两者通过从DZ2轨道的旋转电子和来自D的杂交中的旋转电子之间的旋转电子之间的交叉形成（ XY / X2-Y2）HF原子的轨道和C原子的P（Z）轨道。我们还发现旋转轨道耦合效果可以为DIRAC锥打开相当大的带空隙。浆果曲率计算进一步示出了具有负铬位数C = -3的系统的非拓扑性质，其主要归因于DIRAC状态。分子动力学模拟确认系统的热力学稳定性接近室温。结果为实现了基于2D过渡金属的高温量子异常厅效应提供了新的途径。

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    Wang Kai; Zhang Yun; Zhao Wei; Li Ping; Ding Jian-Wen; Xie Guo-Feng; Guo Zhi-Xin;

  • 作者单位

    Xiangtan Univ Dept Phys Xiangtan 411105 Peoples R China;

    Baoji Univ Arts &

    Sci Dept Phys &

    Informat Technol Baoji 721016 Peoples R China;

    Xiangtan Univ Sch Mech Engn Xiangtan 411105 Hunan Peoples R China;

    Xiangtan Univ Dept Phys Xiangtan 411105 Peoples R China;

    Xiangtan Univ Dept Phys Xiangtan 411105 Peoples R China;

    Hunan Univ Sci &

    Technol Hunan Prov Key Lab Adv Mat New Energy Storage &

    C Xiangtan 411201 Hunan Peoples R China;

    Xi An Jiao Tong Univ Ctr Spintron &

    Quantum Syst State Key Lab Mech Behav Mat Sch Mat Sci &

    Engn Xian 710049 Shaanxi Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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