Study of electronic and magnetic properties of h-BN on Ni surfaces: A DFT approach

摘要

Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and close-packedsurfaces of fcc-Ni(111). Electronic and magnetic properties of single layer hexagonal Boron Nitride (h-BN) on Ni (111) surface have been studied with density functional calculation. Since lattice constants of nickel surfaces are very close to that of h-BN, nickel acts as a good substrate. We found that the interaction between 2P_z - 3d_(z~2) orbitals leads to change in electronic band structure as well as density of states which results spin polarization in h-BN.