Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes

Abstract

Hexagonal boron nitride ($h$-BN), with its strong in-plane bonding and good lattice match to hcp and fcc metals, offers a promising alternative barrier material for magnetic tunnel junctions (MTJs). Here, we investigate spin-dependent transport in hcp-Co$_{1-x}$Ni$_{x}$$/$$h$-BN$/$hcp-Co$_{1-x}$Ni$_{x}$(0001) MTJs with physisorption-type interfaces using first-principles calculations. We find that a high TMR ratio arises from the resonant tunneling of the down-spin surface states of the hcp-Co$_{1-x}$Ni$_{x}$, having a $\Delta_1$-like symmetry around the $\Gamma$ point. Ni doping tunes the Fermi level and enhances this effect by reducing the overlap between up-spin and down-spin conductance channels in momentum space under the parallel configuration, thereby suppressing antiparallel conductance and increasing the TMR ratio. This mechanism is analogous to Brillouin zone spin filtering and is sensitive to the interfacial distance but not specific to $h$-BN barriers; similar behavior may emerge in MTJs with other two-dimensional insulators or semiconductors. These findings provide insight into surface-state-assisted tunneling mechanisms and offer guidance for the interface engineering of next-generation spintronic devices.