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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Influence of Fe substitution on the Jahn-Teller distortion and orbital anisotropy in orthorhombic Y(Mn1-xFex)O-3 epitaxial films
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Influence of Fe substitution on the Jahn-Teller distortion and orbital anisotropy in orthorhombic Y(Mn1-xFex)O-3 epitaxial films

机译：Fe替代对斜方晶Y（Mn1-xFex）O-3外延薄膜中Jahn-Teller畸变和轨道各向异性的影响

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摘要

Multiferroic YMn1-xFexO3(020) (x = 0.125, 0.25, 0.50) epitaxial thin films with an orthorhombic structure (space group Pbnm) were prepared on a YAlO3(010) substrate by pulsed-laser deposition. Upon Fe substitution, the b-axis was clearly shortened, whereas the a-and c-axes were slightly lengthened based on XRD analysis. To understand the influence of orbital polarization and the Jahn-Teller effect of Mn3+ on Fe substitution and also the local octahedral-site distortion of Fe3+ in an environment of Jahn-Teller-active Mn3+ ions in YMn1-xFexO3 films, we measured the polarization-dependent X-ray absorption spectra at the Mn-L-2,L-3 and Fe-L-2,L-3 edges, and also simulated the experimental spectra using configuration-interaction multiplet calculations. Although Delta e(g) for the Mn3+ ion decreased from 0.9 eV in pure YMnO3 to 0.6 eV in the half-Fe-substituted sample, a single eg electron was still strongly constrained to the d(3y2-r2) orbital for all the Fe concentrations tested. The largest Delta e(g), 0.5 eV, for the Fe3+ ion was derived for a sample with 12.5% Fe substitution, and gradually decreased to 0.15 eV for the half-Fe-substituted sample. The local octahedral-site distortion of the Fe3+ ion inside the YMnO3 lattice was similar to that of the Mn3+ ion, whereas the Jahn-Teller distortion and GdFeO3-type distortion of the Mn3+ ion were decreased by the spherical high-spin Fe3+ ions. The combination of the experimental and theoretical data provides both profound insight into the variation of the Jahn-Teller distortion and orbital anisotropy and instructive information about the magnetic structures in these orthorhombic YMn1-xFexO3 thin films.
机译：通过脉冲激光沉积在YAlO3（010）衬底上制备具有正交晶结构（空间群Pbnm）的多铁性YMn1-xFexO3（020）（x = 0.125，0.25，0.50）外延薄膜。根据XRD分析，Fe取代后，b轴明显缩短，而a轴和c轴略有延长。为了了解轨道极化和Mn3 +的Jahn-Teller效应对Fe取代的影响以及YMn1-xFexO3膜中Jahn-Teller活性Mn3 +离子环境中Fe3 +的局部八面体位形畸变，我们测量了极化-依赖于Mn-L-2，L-3和Fe-L-2，L-3边缘的X射线吸收光谱，并且还使用构型-相互作用多重态计算模拟了实验光谱。尽管Mn3 +离子的Delta e（g）从纯YMnO3中的0.9 eV降低到半Fe取代样品中的0.6 eV，但是对于所有Fe，单个电子（例如电子）仍然强烈地约束在d（3y2-r2）轨道上浓度测试。对于Fe3 +离子取代的样品，得出Fe3 +离子的最大Δe（g）为0.5 eV，对于半Fe取代的样品，其逐渐降低至0.15 eV。 YMnO3晶格内Fe3 +离子的局部八面体形位畸变与Mn3 +离子相似，而球形高自旋Fe3 +离子可降低Mn3 +离子的Jahn-Teller形变和GdFeO3-型形变。实验数据和理论数据的结合，不仅提供了对Jahn-Teller畸变和轨道各向异性变化的深刻见解，而且还提供了有关这些斜方晶YMn1-xFexO3薄膜中磁性结构的有益信息。

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