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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >Magnetism by embedding 3d transition metal atoms into germanene
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Magnetism by embedding 3d transition metal atoms into germanene

机译：将3D过渡金属原子嵌入到锗中通过磁化

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摘要

We have performed a series of first-principles calculations within the framework of density functional theory for germanene including mono vacancy (MV) and double vacancy (DV). Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) in the form of exchange-correlation potential was used. Ten transition metals (TMs) i.e. Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn, have been embedded at MV and DV site for the purpose to introduce magnetism into germanene. We find TM embedded germanene is stable and the value of magnetic moment can be tune with the TM impurities. Further, carbon (C) or nitrogen (N) in the vicinity of MV has been considered to find its influence on stability and total magnetic moment. Present predictions indicate Mn impurity shows largest magnetic moment among considered ten TMs. The Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional based calculations have been also carried out for Mn system only for shake of comparison standpoint. The GGA/HSE06 calculations show better stability of TM embedded germanene after doping of C or N in vicinity of TM. Our calculations may provide a promising approach to design germanene based spintronic devices.
机译：我们在锗的密度泛函理论框架内进行了一系列的一系列第一原理计算，包括单声道空缺（MV）和双空缺（DV）。使用交换相关电位形式的Perdew-Burke-Ernzerhof广义梯度近似（GGA）。 10转过渡金属（TMS）即SC，Ti，V，Cr，Mn，Fe，Co，Ni，Cu和Zn，已嵌入MV和DV网站，以便将磁性引入锗。我们发现TM嵌入式锗是稳定的，磁矩的价值可以用TM杂质调整。此外，已经认为MV附近的碳（C）或氮（N）发现其对稳定性和总磁矩的影响。目前的预测表明MN杂质显示出在考虑的十个TMS中的最大磁矩。 Heyd-Scuseria-Ernzerhof（HSE06）混合功能基于基于功能的计算，仅用于MN系统，仅用于摇动比较的立场。 GGA / HSE06计算在TM附近掺杂C或N后，GGA / HSE06计算显示了TM嵌入式锗的稳定性。我们的计算可以提供有希望的方法来设计基于锗的旋转式设备。

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