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We undertook an ab-initio study of hexagonal boron nitride (hBN) sandwichedbetween Ni(111) layers to examine the interface of this material structure. Weconsidered Ni(111)/hBN/Ni(111) with a slab with three Ni atomic layers todetermine the exact atom arrangement at the interface. The density functionaltheory calculations for 36 stacking arrangements, which are doubled withrespect to the magnetic alignment of slabs in an anti-parallel configuration(APC) and parallel configuration (PC), revealed that the number of formed weakchemical bonds, in the pd-hybridization between the N and Ni atoms, isdecisive. A maximum of two pd-hybridization bonds stabilized the structure,with APC proving to be the most favorable magnetic alignment, in line with theresults of previous experimental studies. In the lowest energy state, aninduced magnetic moment at an N site appears when N is moved closer to one ofthe Ni atoms. Interestingly, the moment direction is switched by the positionof the N layer in the resulting bi-stable state with electrical polarizationwhen APC is chosen. The transmission probability calculation of Ni/hBN/Nihaving the determined interface structure at the center of the junctionexhibits a spin-filtering effect where the spin-polarized current is controlledby the electric field when a field-induced reversal of the polarization isrealized.

Spin-Current Control by Induced Electric-Polarization Reversal in Ni/hBN/Ni: A Cross-Correlation Material