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

Abstract

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’s 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–d 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 j...