Structural and magneto-electronic properties and electric field-mediated effects for transition metal-terminated zigzag h-BN nanoribbons

The structural and magneto-electronic properties and electric field-mediated effects for zigzag boron nitride nanoribbons (ZBNNRs) terminated with typical transition metal (TM) atoms (TM-ZBNNRs) are investigated systematically. Our work demonstrates that ZBNNRs form strong bonds with all studied termination atoms. The strong interactions and large orbital hybridizations of TM atoms to the ribbon make the magnetic anisotropy enhanced significantly, favorably to stabilize magnetism. The spin-split features for such hybridized structures can occur in most of the magnetic configurations, leading to a large magnetic moment. Higher spin polarization can be found in the ferromagnetic (FM) state. In particular, spin polarization exceeding 90% at the Fermi level can be achieved for Fe-ZBNNRs when an in-plane transverse electric field is applied. These results might be of interest from the prospects of both fundamental science and its potential applications.