Magnetism of 3d-Transition Metal (Fe, Co, and Ni) Nanowires on w-BN (0001)

Abstract

We study the magnetic properties of monoatomic Fe, Co, and Ni nanowires on wurtzite boron nitride (w-BN)(0001) using state-of-the-art first-principles calculations. Our results show that the most stable phase is the ferromagnetic Co(Fe) metal-atom chain adsorbed on the w-BN(0001) surface terminated by N layers. The monoatomic Co and Ni chains on the w-BN (0001) surface terminated by N layers are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.65 eV). The monoatomic Co and Fe nanowires on B-terminated w-BN (0001) and Fe nanowires on N-terminated w-BN (0001) present large but not complete spin polarization. We found that the large magnetic anisotropy energy (MAE) of ferromagnetic atoms is caused by a magnetic Coulomb interaction between the ferromagnetic atoms and N and B atoms. In this case, the large spin−orbit coupling of the ferromagnetic atoms and the hybridization between the ferromagnetic atoms d-, N p-, and B p-like states are crucial. The w-BN (0001) surface ...