We undertook an ab-initio study of hexagonal boron nitride (hBN) sandwiched between Ni(111) layers to examine the interface of this material structure. We considered Ni(111)/hBN/Ni(111) with a slab with three Ni atomic layers to determine the exact atom arrangement at the interface. The density functional theory calculations for 36 stacking arrangements, which are doubled with respect to the magnetic alignment of slabs in an antiparallel configuration (APC) and parallel configuration (PC), revealed that the number of formed weak chemical bonds, in the pd-hybridization between the N and Ni atoms, is decisive. A maximum of two pd-hybridization bonds stabilized the structure, with APC proving to be the most favorable magnetic alignment, in line with the results of previous experimental studies. In the lowest energy state, an induced magnetic moment at an N site appears when N is moved closer to one of the Ni atoms. Interestingly, the moment direction is switched by the position of the N layer in the resulting bistable state with electrical polarization when APC is chosen. The transmission probability calculation of Ni/hBN/Ni having the determined interface structure at the center of the junction exhibits a spin-filtering effect, where the spin-polarized current is controlled by the electric field when a field-induced reversal of the polarization is realized.
- cross-correlation material
- density functional theory
- tunneling magnetoresistance (TMR)