We proposed the superior spin injection in amine-ended single-molecule magnetic junction (SMMJ) under stretching process, resulting from the strong hard-hard spinterfacial coupling between Co nanowire and amine linker. Furthermore, we predict anomalous magnetoresistance (MR) effect, including strain-induced sign reversal and bias-induced enhancement of MR value in amine-ended SMMJ with Co tip-like nanowire, which is in sharp contrast to normal MR effect in conventional magnetic tunnel junctions. Finally, our newly developed “JunPy” package, which successfully combined the self-consistent Hamiltonian by using the first-principles calculation with the TB model and the non-equilibrium Green’s function (NEGF) method, to investigate the “noncollinear” spin torque effect. In sharp contrast to the conventional Co/vacuum/Co magnetic tunnel junction, the hard−hard coupling between the amine linker and the Co tip atom plays an active role in the interfacial spin filter to emerge the strong interlayer exchange coupling between two Co electrodes and the anomalous strain-enhanced FLST effect. These intriguing features may pave a novel way to engineer the magnetization switching via either external bias or mechanical strain to achieve the writing process in next-generation multifunctional organic FLST-MRAMs with lower power consumption.
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 Y.–H. Tang et al., J. Phys. Chem. C 122, 20500 (2018)