Abstract
The structure and magnetic properties of manganese overlayers on Fe(1 0 0) substrates are explored using density functional theory. This system represents a model system for studying the magnetic properties of interfaces between a ferromagnet and antiferromagnet. Collinear calculations show that the Mn overlayer adopts an in-plane antiferromagnetic structure. When the constraint of spin collinearity is dropped, a spin-flop state with a nearly perpendicular direction of Fe and Mn moments is found. The exchange coupling constant between Fe and Mn moments is ferromagnetic and stronger than the antiferromagnetic Mn–Mn exchange coupling constant.
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