Coherent transport through spin-crossover magnet Fe2complexes

• DOI: 10.1039/c5nr05601b
• Publication Date: 2015-11-17T11:04:29Z
• Authors: Jing Huang; Rong Xie; Weiyi Wang; Qunxiang Li; Jinlong Yang
• Keywords: Spin Crossover; Bistability; Biasing; Molecular magnets

As one of the most promising building blocks in molecular spintronics, spin crossover (SCO) complexes have attracted increasing attention due to their magnetic bistability between high-spin (HS) and low-spin (LS) states. Here, we explore electronic structures transport properties SCO magnet Fe2 with three different spin-pair configurations, namely [LS-LS], [LS-HS], [HS-HS], by performing extensive density functional theory calculations combined non-equilibrium Green's function technique. Our clearly reveal that should display two-step transitions triggered external stimuli, i.e. temperature or light, which confirm previous phenomenological model agree well experimental measurements. Based on calculated results, observe a nearly perfect spin-filtering effect negative differential resistance (NDR) behavior integrated junction [HS-HS] configuration. The current through complex under small bias voltage is mainly contributed spin-down electrons, significantly larger than those [LS-LS] [LS-HS] cases. bias-dependent transmissions are responsible for observed NDR effect. These theoretical findings suggest hold potential applications spintronic devices.