Local electronic states of Fe4N films revealed by x-ray absorption spectroscopy and x-ray magnetic circular dichroism
Local electronic states of Fe4N films revealed by x-ray absorption spectroscopy and x-ray magnetic circular dichroism
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DOI：
10.1063/1.4921431
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发表时间：
2015-05
影响因子：
3.2
通讯作者：
K. Ito;K. Toko;Y. Takeda;Y. Saitoh;T. Oguchi;T. Suemasu;A. Kimura
中科院分区：
文献类型：
--
作者：
K. Ito;K. Toko;Y. Takeda;Y. Saitoh;T. Oguchi;T. Suemasu;A. Kimura
我们进行了X射线吸收光谱（XAS）和X射线磁圆二色性（XMCD）测量在Fe L2，3和N的K-边缘的Fe 4 N外延薄膜的分子束外延生长。为了澄清元素特定的本地电子结构的Fe 4 N，我们比较实验获得的XAS和XMCD光谱与第一性原理计算和费米黄金法则相结合的模拟。结果表明，在XAS和XMCD谱中Fe L2，3-边处观察到的肩峰是由于Fe 2 p核能级到杂化态的电偶极跃迁，杂化态是由体心位上的N 2 p轨道和面心（II）位上的Fe 3d轨道之间的σ* 反键产生的.因此，所观察到的肩膀归因于当地的电子结构的Fe原子在II网站。对于N-K边，用从N1s核能级到π* 和σ* 反键形成的杂化态的偶极跃迁解释了谱线的形状。
We performed x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) measurements at Fe L2,3 and N K-edges for Fe4N epitaxial films grown by molecular beam epitaxy. In order to clarify the element specific local electronic structure of Fe4N, we compared experimentally obtained XAS and XMCD spectra with those simulated by a combination of a first-principles calculation and Fermi's golden rule. We revealed that the shoulders observed at Fe L2,3-edges in the XAS and XMCD spectra were due to the electric dipole transition from the Fe 2p core-level to the hybridization state generated by σ* anti-bonding between the orbitals of N 2p at the body-centered site and Fe 3d on the face-centered (II) sites. Thus, the observed shoulders were attributed to the local electronic structure of Fe atoms at II sites. As to the N K-edge, the line shape of the obtained spectra was explained by the dipole transition from the N 1s core-level to the hybridization state formed by π* and σ* anti-bondings bet...