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Electronic and Magnetic Properties of Mo doped Graphene; Full potential approach

机译:Mo掺杂石墨烯的电子和磁性;全潜在方法

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The electronic and magnetic properties of Pristine and Mo doped Graphene have been calculated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method based on Density Functional Theory (DFT). The exchange and correlation (XC) effects were taken into account by generalized gradient approximation (GGA). The calculated results show that Mo doping creates magnetism in Graphene by shifting the energy levels at EF and opens up a channel for Graphene to be used in real nanoscale device applications. The unpaired d-electrons of Mo atom are responsible for induced magnetism in Graphene. Magnetic ordering created in Graphene in this way makes it suitable for recording media, magnetic sensors, magnetic inks and spintronic devices.
机译:使用基于密度泛函理论(DFT)的全电位线性化增强平面波(FPLAPW)方法的Wien2K实现计算了原始和Mo掺杂石墨烯的电子和磁性。通过广义梯度近似(GGA)考虑了交换和相关性(XC)效应。计算结果表明,Mo掺杂通过在EF的能量水平转移来产生石墨烯中的磁性,并打开用于石墨烯的通道以用于真正的纳米级装置应用。 Mo原子的未配对的D形电子负责石墨烯中的诱导磁性。以这种方式在石墨烯中产生的磁性排序使其适用于记录介质,磁传感器,磁油墨和旋转式装置。

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