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Symmetry and charge order in Fe_2OBO_3 studied through polarized resonant x-ray diffraction

机译:通过极化共振X射线衍射研究Fe_2OBO_3中的对称性和电荷顺序

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Bond valence sum calculations have previously suggested that iron oxyborate exhibits charge order of the Fe ions with integer 2+/3+ valence states. Meanwhile transition metal oxides typically show much smaller, fractional charge disproportionations. Using resonant x-ray diffraction at the iron K edge, we find resonant features which are much larger than those ordinarily observed in charge ordered oxides. Simulations were subsequently performed using a cluster-based, monoelectronic code. The nanoscale domain structure prevents precise fitting; nevertheless the simulations confirm the diagonal charge order symmetry, as well as the unusually large charge disproportionation. We have demonstrated the conversion of linearly to nonlinearly polarized light and vice versa through full polarization analysis. Simulations show that this effect principally results from interference between the isotropic and anisotropic scattering terms. This mechanism is likely to account for similar observations in alternative systems.
机译:以前,键价和的计算表明,硼酸氧铁表现出具有2 + / 3 +整数价态的Fe离子的电荷级。同时,过渡金属氧化物通常显示出更小的分数电荷歧化。使用在铁K边缘的共振X射线衍射,我们发现共振特征比在电荷有序氧化物中通常观察到的共振特征大得多。随后使用基于群集的单电子代码执行仿真。纳米域结构阻止精确拟合;然而,仿真证实了对角电荷阶对称性以及异常大的电荷歧化。通过完全偏振分析,我们已经证明了线性偏振光到非线性偏振光的转换,反之亦然。仿真表明,这种影响主要是由各向同性和各向异性散射项之间的干扰引起的。在替代系统中,此机制可能会解释类似的观察结果。

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