High spin-filter efficiency and Seebeck effect through spin-crossover iron-benzene complex.

Abstract

Electronic structures and coherent quantum transport properties are explored for spin-crossover molecule iron-benzene Fe(Bz)2 using density functional theory combined with non-equilibrium Green's function. High- and low-spin states are investigated for two different lead-molecule junctions. It is found that the asymmetrical T-shaped contact junction in the… (More)
DOI: 10.1063/1.4946803

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