The structural, electronic, and magnetic properties of FeIr, CoIr and NiIr linear and zigzag nanowires: First-principles calculations

The magnetic and electronic properties of both linear and zigzag bimetallic chains of FeIr, CoIr and NiIr have been calculated based on density functional theory and using the generalized gradient approximation. It is found that all considered zigzag chains form a twisted two-legged ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the corresponding linear chains. All the FeIr, CoIr and NiIr linear and zigzag chains have stable or metastable ferromagnetic (FM) states. The bond lengths in bimetallic FeIr, CoIr and NiIr at ferromagnetic state are larger than those in the corresponding structures at nonmagnetic state. Interestingly, the NiIr zigzag nanowire has two energy minimum states, both ferromagnetic and nonmagnetic (NM), indicating a possible stable condition for mechanically controllable break-junction experiments.