Ab Initio Study of Electronic and Magnetic Properties in TM-Doped Germanene
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The structural, electronic, and magnetic properties of five different transition-metal (TM) atoms (Co, Cu, Mn, Fe, and Ni)doped germanene are investigated using density functional theory. Magnetism is observed in case of Co, Mn, and Fe. Among all the substituted systems, Mn-substituted system exhibits the largest magnetic moment of 3.08 μB. Hence, the ferromagnetic (FM) interaction of two Mn-doped germanene was studied. The results show that the ferromagnetic states originate by the p–d hybridization mechanism between Mn and its neighboring Ge atoms. However, the FM interaction is obviously depressed by the increasing Mn–Mn distance, which could be well explained by the Zener-RKKY theory.
KeywordsGermanene TM dopant Electronic structure First-principles calculation
We thank the Supercomputer Center of ECNU for using the Dawn 5000A supercomputer. The work is supported by the major scientific projects of Shanghai (Grant No. AASH1219).
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