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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Enhanced ferromagnetism by adding electrons in triple-decker Gd-phthalocyanine
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Enhanced ferromagnetism by adding electrons in triple-decker Gd-phthalocyanine

机译：通过在三层Gd-酞菁中添加电子来增强铁磁性

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摘要

The electronic structures and magnetic properties of triple-decker Gd-phthalocyanine have been studied by using the HSE06 hybrid function method. The results show that triple-decker Gd-phthalocyanine is a small band gap semiconductor. Ferromagnetic coupling is unstable in neutral triple-decker Gd-phthalocyanine due to the small energy difference between the ferromagnetic and antiferromagnetic state. Additional electrons can enhance the energy difference; the largest for triple-decker Gd-phthalocyanine is 0.062 eV with two additional electrons per phthalocyanine ring. A larger energy difference can result in stable ferromagnetic coupling in triple-decker Gd-phthalocyanine. Analysis of the wave function distribution and electron density difference shows that the additional electrons will occupy the innermost conjugate ring. The innermost conjugate ring is filled by the additional two electrons per phthalocyanine ring. The more electrons that occupy the innermost conjugate ring, the more enhanced the p_z-f exchange interaction is, which is the reason for the ferromagnetic coupling in triple-decker Gd-phthalocyanine. Thus, the ferromagnetic coupling of triple-decker Gd-phthalocyanine with two additional electrons per phthalocyanine ring is the most stable. The ferromagnetism of triple-decker Gd-phthalocyanine that is enhanced by the additional electrons has potential applications in organic spintronics.
机译：采用HSE06混合函数方法研究了三层Gd-酞菁的电子结构和磁性。结果表明，三层Gd-酞菁是一种小带隙半导体。在中性三层Gd-酞菁中，由于铁磁态和反铁磁态之间的能量差很小，因此铁磁耦合不稳定。额外的电子可以增加能量差。三层Gd-酞菁的最大电荷为0.062 eV，每个酞菁环有两个额外的电子。较大的能量差会导致三层Gd-酞菁中的铁磁耦合稳定。对波函数分布和电子密度差的分析表明，额外的电子将占据最里面的共轭环。每个酞菁环中最里面的共轭环被另外两个电子填充。占据最内共轭环的电子越多，p_z-f交换相互作用越强，这是三层Gd-酞菁中铁磁耦合的原因。因此，三层Gd-酞菁与每个酞菁环具有两个额外电子的铁磁耦合最稳定。通过附加电子增强的三层Gd-酞菁铁磁性具有在有机自旋电子学中的潜在应用。

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