Antiferromagnetic Order at The First Fe4N Atomic Layer in Benzene Adsorbed Fe4N Structures

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• 作者：Qian Zhang ; Wenbo Mi ; Xiaocha Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：October 15, 2015
• 年：2015
• 卷：119
• 期：41
• 页码：23619-23626
• 全文大小：616K
• ISSN：1932-7455

文摘

The spin-polarization related properties of interface between benzene and Fe₄N is calculated by first-principle theory. The subtleties due to the atomic layers of Fe₄N are focal points in this work. First, the Fe₄N surface is distorted significantly due to benzene adsorption. Fe atoms beneath benzene move toward the center, under the strain鈥檚 competition between benzene and the bottom atomic layer, when Fe₄N has five and seven atomic layers. Second, the spin-polarization inversion due to the p鈥揹 Zener exchange interaction appears in a wide zone. Third, antiferromagnetic alignment is discovered at the first atomic layer of Fe₄N surface with five and seven atomic layers, and it is rare that magnetic properties of the substrate can be influenced so significantly. This discovery suggests that the switch between the ferromagnetic and antiferromagnetic alignment in the atomic-scale zone, especially when the Fe₄N is the electrode, should be considered in the analysis on magnetic properties of organic tunneling junction or organic spin valve.