Tuning Low-Spin to High-Spin Mn Pairs in 2-D ZnO by Injecting Holes

We have performed an ab initio theoretical investigation of substitutional Mn(Zn) atoms in planar structures of ZnO, viz., monolayer [(ZnO)(1)] and bilayer [(ZnO)(2)] systems. Due to the 2-D quantum confinement effects, in those Mn -doped (ZnO)(1) and (ZnO)(2) structures, the antiferromagnetic (AFM) coupling between (nearest neighbor) Mn(Zn) impurities have been strengthened when compared with the one in ZnO bulk systems. On the other hand, we find that the magnetic state of these systems can be tuned from AFM to FM by adding holes, which can be supplied by a p-type doping or even photoionization processes. Whereas, upon addition of electrons (n-type doping), the system keeps its AFM configuration.

First-principles studies of complex magnetism in Mn nanostructures on the Fe(001) surface

The magnetic properties of Mn nanostructures on the Fe(001) surface have been studied using the noncollinear first-principles real space-linear muffin-tin orbital-atomic sphere approximation method within density-functional theory. We have considered a variety of nanostructures such as adsorbed wires, pyramids, and flat and intermixed clusters of sizes varying from two to nine atoms. Our calculations of interatomic exchange interactions reveal the long-range nature of exchange interactions between Mn-Mn and Mn-Fe atoms. We have found that the strong dependence of these interactions on the local environment, the magnetic frustration, and the effect of spin-orbit coupling lead to the possibility of realizing complex noncollinear magnetic structures such as helical spin spiral and half-skyrmion.