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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

机译:从头算分子动力学模拟揭示石墨烯单空位磁态的热力学稳定性

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摘要

The stability of magnetic states is essential for potential spintronic applications. Here we report on the thermal stability of magnetic states of monovacancy graphene using ab initio molecular dynamics simulations. At room temperature, thermal fluctuations of the graphene lattice induce a rapid magnetic switching between two states with a high and low magnetic moment, indicating that due to the instability of the atomic structure of the vacancy, the associated magnetic moment is thermodynamically unstable. Lowering the temperature can significantly reduce the rate of the switching process and enhance the resident time on the high magnetic state. It stabilizes in the high magnetic state at as low as 30 K. Analyzing the atomic trajectories and the instant electronic structures confirms that these two magnetic states in MD simulations correspond to the magnetic and nonmagnetic states reported in the literatures. Such fluctuations of local magnetic moments are associated with the vertical displacement of the carbon atoms with the unsaturated dangling bond. This study reveals the dynamical correlation between atomic movement and the magnetic switching, and a comprehensive picture of vacancy magnetism in graphene. It has implications in graphene based spintronic devices.
机译:磁态的稳定性对于潜在的自旋电子学应用至关重要。在这里,我们使用从头算分子动力学模拟报告了单空位石墨烯的磁性态的热稳定性。在室温下,石墨烯晶格的热涨落会在高磁矩和低磁矩的两种状态之间引起快速磁转换,这表明由于空位原子结构的不稳定性,相关的磁矩在热力学上是不稳定的。降低温度会显着降低开关过程的速率,并增加高磁态的停留时间。它可在低至30 K的高磁态下稳定。分析原子轨迹和即时电子结构可确认MD模拟中的这两种磁态分别对应于文献中报道的磁态和非磁态。局部磁矩的这种波动与具有不饱和悬挂键的碳原子的垂直位移有关。这项研究揭示了原子运动与磁开关之间的动力学相关性,以及石墨烯中空位磁性的全面描述。它对基于石墨烯的自旋电子器件有影响。

著录项

  • 期刊名称 Scientific Reports
  • 作者

    Fei Gao; Shiwu Gao;

  • 作者单位
  • 年(卷),期 -1(9),-1
  • 年度 -1
  • 页码 751
  • 总页数 5
  • 原文格式 PDF
  • 正文语种
  • 中图分类
  • 关键词

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