Substrate-induced changes in the magnetic and electronic properties of hexagonal boron nitride

Abstract

Using ab initio density functional theory we study the structure and electronic properties of hexagonal BN (h-BN) on Ni(111) and Co(0001) surfaces. Our calculations show that while dispersion interactions play an important role in stabilizing h-BN on the Ni(111) surface, on the Co(0001) surface it is primarily the covalent interactions. For h-BN on Ni(111) we show that semiempirical van der Waals correction proposed by Grimme to total energies obtained from density functional theory can correctly capture both the strong chemisorption minima closer to the surface and the weak physisorption minima further away from the surface. On both surfaces, the h-BN sheet becomes weakly ferrimagnetic. Additionally, on Ni(111) the h-BN sheet becomes half metallic and on Co(0001) it becomes metallic.