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Stability and magnetization of free-standing and graphene-embedded iron membranes

机译：独立式和石墨烯嵌入式铁膜的稳定性和磁化强度

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摘要

Inspired by recent experimental realizations of monolayer Fe membranes in graphene perforations, we perform ab initio calculations of Fe monolayers and membranes embedded in graphene in order to assess their structural stability and magnetization. We demonstrate that monolayer Fe has a larger spin magnetization per atom than bulk Fe and that Fe membranes embedded in graphene exhibit spin magnetization comparable to monolayer Fe. We find that free-standing monolayer Fe is structurally more stable in a triangular lattice compared to both square and honeycomb lattices. This is contradictory to the experimental observation that the embedded Fe membranes form a square lattice. However, we find that embedded Fe membranes in graphene perforations can be more stable in the square lattice configuration compared to the triangular. In addition, we find that the square lattice has a lower edge formation energy, which means that the square Fe lattice may be favored during formation of the membrane.
机译：受石墨烯穿孔中单层铁膜的最新实验实现的启发，我们从头开始计算铁单层和嵌入石墨烯的膜，以评估其结构稳定性和磁化强度。我们证明，单层铁每原子具有比本体铁更大的自旋磁化强度，并且嵌入石墨烯中的铁膜展现出与单层铁可比的自旋磁化强度。我们发现，与正方形和蜂窝状晶格相比，独立式单层铁在三角形晶格中的结构更稳定。这与嵌入的铁膜形成正方形晶格的实验观察结果相矛盾。然而，我们发现，与三角形相比，在石墨烯穿孔中嵌入的Fe膜在正方形晶格结构中可以更稳定。另外，我们发现正方形晶格具有较低的边缘形成能，这意味着正方形Fe晶格在膜的形成过程中可能是有利的。

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  • 来源
    《Physical review》 |2015年第12期|125439.1-125439.7|共7页
  • 作者

    M. R. Thomsen; S. J. Brun; T. G. Pedersen;

  • 作者单位

    Department of Physics and Nanotechnology, Aalborg University, DK-9220 Aalborg Ost, Denmark Center for Nanostructured Graphene (CNG), DK-9220 Aalborg Ost, Denmark;

    Department of Physics and Nanotechnology, Aalborg University, DK-9220 Aalborg Ost, Denmark Center for Nanostructured Graphene (CNG), DK-9220 Aalborg Ost, Denmark;

    Department of Physics and Nanotechnology, Aalborg University, DK-9220 Aalborg Ost, Denmark Center for Nanostructured Graphene (CNG), DK-9220 Aalborg Ost, Denmark;

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  • 关键词

    fe and its alloys; magnetic properties of monolayers and thin films;

    机译：Fe及其合金;单层和薄膜的磁性;

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