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arXiv 1201.4076cond-mat.mtrl-sci
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软X射线磁性圆二色性研究$π$ -d分子铁磁体$β$ -锰酞菁中锰离子的电子构型

Electronic configuration of Mn ions in the $π$-d molecular ferromagnet $β$-Mn phthalocyanine studied by soft x-ray magnetic circular dichroism

T. Kataoka, Y. Sakamoto, Y. Yamazaki, V. R. Singh, A. Fujimori, Y. Takeda, T. Ohkochi, S. -I. Fujimori, T. Okane, Y. Saitoh, H. Yamagami, A. Tanaka

摘要:

用X射线吸收光谱(XAS)和X射线磁性圆二色性(XMCD)研究了分子铁磁体$β$-Mn酞菁($β$-MnPc)的电子结构.根据实验结果和随后的团簇模型计算,我们发现,在$β$-MnPc中的铁磁Mn离子主要处于$^4$ $E$ $_g$基态,($e$ $_{g}$)($b$ $_{2g}$)$^1$($a$ $_{1g}$)$^1$ [Mn $^{2+}$态的[($d_{xz,yz}$)$^3$($d_{xy}$)$^1$($d_{z^{2}}$)$^1$ ]构型。考虑到具有$^4$ $E$ $_g$基态的MnPc的最高占据分子轨道(HOMO)源自Mn $^{2+}$离子的$a$ $_{1g}$轨道,提出通过酞菁环的$π$轨道的$a$ $_{1g}$ - $a$ $_{1g}$交换耦合在$β$-MnPc的铁磁性中起着至关重要的作用。

英文摘要:

We have studied the electronic structure of the molecular ferromagnet $β$-Mn phthalocyanine ($β$-MnPc) in a polycrystalline form, which has been reported to show ferromagnetism at T$<$8.6 K, by x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD). From the experimental results and subsequent cluster-model calculation, we find that the ferromagnetic Mn ion in $β$-MnPc is largely in the $^4$$E$$_g$ ground state arising from the ($e$$_{g}$)$^3$($b$$_{2g}$)$^1$($a$$_{1g}$)$^1$ [($d_{xz,yz}$)$^3$($d_{xy}$)$^1$($d_{z^{2}}$)$^1$] configuration of the Mn$^{2+}$ state. Considering that the highest occupied molecular orbital (HOMO) of MnPc with the $^4$$E$$_g$ ground state originates from the $a$$_{1g}$ orbital of the Mn$^{2+}$ ion, it is proposed that $a$$_{1g}$-$a$$_{1g}$ exchange coupling via the $π$ orbitals of the phthalocyanine ring plays a crucial role in the ferromagnetism of $β$-MnPc.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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