Organic materials with mechanical flexibility, low cost, chemical engineering, and long spin lifetime attract considerable attention for building spintronic devices. Here, a C₆H₆/Co₂MnSi(001) spinterface is investigated by first-principles calculations and spin-polarized scanning tunneling microscopy simulations. Several high symmetry adsorption sites are discussed, together with two possible surface terminations of Co₂MnSi(001). An inversion of the spin polarization is induced near E_F even in the case of an external electric field, indicating that C₆H₆ can act as a spin filter to exploit the spin injection efficiency in organic spintronic devices. Unlike previous studies on molecule/ferromagnet interfaces, this inversion is closely related to the electronic structure of the atoms in the subsurface layer of Co₂MnSi according to the orbital symmetry analysis. Furthermore, the magnetic moment and magnetic anisotropic energy (MAE) in the outermost Co₂MnSi layer are studied. Particularly, in the most stable configuration, the sign of MAE is inversed due to hybridization between C p and Co $d_{z^2}$ orbitals, which suggests that a greater modification on MAE can be achieved by the use of a highly chemically reactive organic molecule. These findings improve the study on the engineering of magnetic properties at molecule/ferromagnetic interfaces through a single π-conjugated organic molecule.

中文翻译：

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C ₆ H ₆ / Co ₂ MnSi（001）界面的自旋极化和磁特性

具有机械柔韧性，低成本，化学工程和长旋转寿命的有机材料引起了建筑自旋电子器件的广泛关注。在这里，通过第一性原理计算和自旋极化扫描隧道显微镜模拟研究了C ₆ H ₆ / Co ₂ MnSi（001）界面。讨论了几个高对称性的吸附位以及Co ₂ MnSi（001）的两个可能的表面终止点。即使在外部电场的情况下，在E _F附近也会感应到自旋极化的反转，表明C ₆ H ₆可以用作自旋滤波器，以利用有机自旋电子器件中的自旋注入效率。与先前关于分子/铁磁体界面的研究不同，根据轨道对称性分析，这种反演与Co ₂ MnSi地下层中原子的电子结构密切相关。此外，研究了最外层的Co ₂ MnSi层中的磁矩和磁各向异性能（MAE）。特别是，在最稳定的配置中，由于C p和Co之间的杂交，MAE的符号反转$d_{{ž}^{\mathrm{2个}}}$轨道，这表明可以通过使用高度化学反应性的有机分子对MAE进行更大的修饰。这些发现改善了通过单个π-共轭有机分子在分子/铁磁界面处的磁性的工程设计的研究。