Khalatbari H, Vishkayi S Izadi, Soleimani H Rahimpour
Computational Nanophysics Laboratory (CNL), Department of Physics, University of Guilan, Po Box: 41335-1914, Rasht, Iran.
School of Physics, Institute for Research in Fundamental Science (IPM), P. O. Box 19395-5531, Tehran, Iran.
Sci Rep. 2020 Dec 3;10(1):21134. doi: 10.1038/s41598-020-78111-w.
Based on density functional theory and non-equilibrium Green's function formalism, we explore the effect of Fe atom in Au-Fe@C-Au monomer and dimer systems in comparison with the C fullerene molecular junctions. We calculate the spin-dependent transmission coefficient, spin polarization and also their spin thermoelectric coefficients to investigate magnetic properties in the system. Our results indicate that the presence of Fe atoms enhances substantially the spin-filter and increases the spin figure of merit in the dimer system. We suggest that the Au-(Fe@C)-Au system is a suitable junction for designing spin-filtering and spin thermoelectric devices and eventually it is a good candidate for spintronic applications.
基于密度泛函理论和非平衡格林函数形式，我们研究了与C富勒烯分子结相比，Au-Fe@C-Au单体和二聚体系统中Fe原子的影响。我们计算了自旋相关的传输系数、自旋极化及其自旋热电系数，以研究系统中的磁性能。我们的结果表明，Fe原子的存在显著增强了自旋过滤，并提高了二聚体系统中的自旋品质因数。我们认为Au-(Fe@C)-Au系统是设计自旋过滤和自旋热电器件的合适结，最终它是自旋电子学应用的良好候选者。
