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- W2092370901 abstract "A real-space pseudopotential approach is developed to calculate the spin-dependent transport in nanoscale junctions. Our method is based on self-consistent solution of the Kohn-Sham equation of density functional theory with asymptotic boundary conditions. This method is applied to a simple magnetic molecule, the Sc dimer, bridging nonmagnetic, planar jellium electrodes for a series of molecule-lead spacing. We find that the spin-dependent conductance within this formalism is rather robust over a wide range of electronic coupling parameters. The minority channel of parallel-aligned ${mathrm{Sc}}_{2}$ produces a fairly stable conductance of roughly half of a quantum unit $({e}^{2}∕h)$. Other systems show sensitive dependence on the coupling strength. Atomic origins of the dependence are discussed." @default.
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- W2092370901 date "2007-12-19" @default.
- W2092370901 modified "2023-09-27" @default.
- W2092370901 title "Real-space pseudopotential calculations of spin-dependent electron transport in magnetic molecular junctions" @default.
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- W2092370901 doi "https://doi.org/10.1103/physrevb.76.235422" @default.
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