The structural, electronic, and magnetic properties of Fe–Ir, Co–Ir and Ni–Ir linear and zigzag nanowires: First-principles calculations

The magnetic and electronic properties of both linear and zigzag bimetallic chains of Fe–Ir, Co–Ir and Ni–Ir 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 Fe–Ir, Co–Ir and Ni–Ir linear and zigzag chains have stable or metastable ferromagnetic (FM) states. The bond lengths in bimetallic Fe–Ir, Co–Ir and Ni–Ir at ferromagnetic state are larger than those in the corresponding structures at nonmagnetic state. Interestingly, the Ni–Ir zigzag nanowire has two energy minimum states, both ferromagnetic and nonmagnetic (NM), indicating a possible stable condition for mechanically controllable break-junction experiments.

► In this research, the magnetic and electronic properties of both linear and zigzag bimetallic chains of Fe–Ir, Co–Ir and Ni–Ir have been calculated based on density functional theory and using the generalized gradient approximation. ► All the Fe–Ir, Co–Ir and Ni–Ir linear and zigzag chains have stable or metastable ferromagnetic states. ► Interestingly, the Ni–Ir zigzag nanowire has two energy minimum states, both ferromagnetic and nonmagnetic, indicating a possible stable condition for mechanically controllable break-junction experiments.