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首页> 外文期刊>Nanoscience and Nanoengineering >A Comparative Study of 1D Monatomic Fe-chain and 3D Fe-bulk within the Density Functional Theory (DFT)
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A Comparative Study of 1D Monatomic Fe-chain and 3D Fe-bulk within the Density Functional Theory (DFT)

机译：密度泛函理论（DFT）中一维单原子铁链和3D铁本体的比较研究

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The structural, electronic and magnetic properties of Fe bulk and the monatomic Fe-nano wire has been theoretically investigated within the full potential linearized augmented plane wave (FP-LAPW) based on density functional theory (DFT). This work is a comparative study of Fe-bulk and the 1D Fe chain. A most commonly adopted GGA approximation is use for electron exchange correlation. In our calculation the property of bulk is predicted to be magnetic metal. Though there is no significant band gap at the Fermi level (EF) in Fe-wire, whereas the presence of deep valley (Spin up) and a peak(Spin down) at the EF shows the phenomenon of high antisymmetric density of states (DOS). The presence of high antisymmetric DOS may lead to spin polarization at the EF. Also the two anti-symmetric sharp peaks at two different energies give the exchange splitting. The exchange splitting between the degenerated d-states is dispersed and not much effective in the bulk system but the splitting between t2g states is very prominent in Fe-chain which enhanced the magnetic moment.
机译：基于密度泛函理论（DFT），在全势线性化增强平面波（FP-LAPW）内，对Fe块和单原子Fe-纳米线的结构，电子和磁性进行了理论研究。这项工作是对铁散装和一维铁链的比较研究。最常用的GGA逼近用于电子交换相关。在我们的计算中，块的性质预计为磁性金属。尽管铁丝在费米能级（E F ）上没有明显的带隙，但是在E 处存在深谷（Spin up）和峰值（Spin down）。 F 显示了高反对称态密度（DOS）的现象。高反对称DOS的存在可能导致E F 处的自旋极化。同样，在两个不同能量处的两个反对称尖峰也使交换分裂。退化的d态之间的交换分裂是分散的，在本体系统中不是很有效，但是t 2g 状态之间的分裂在铁链中非常突出，这增强了磁矩。

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