Spectroscopy of La0.5Sr1.5MnO4 orbital ordering: a cluster many-body calculation

Spectroscopy of La0.5Sr1.5MnO4 orbital ordering: a cluster many-body calculation
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La0.5Sr1.5MnO4 轨道排序的光谱：簇多体计算

DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
G. van der Laan
G. van der Laan
中科院分区：
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文献类型：
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作者：
A. Mirone;S. Dhesi;G. van der Laan

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La0.5Sr1.5MnO4的轨道有序化 用软X射线共振衍射法研究了Mn L2，3边的结构 结合多体团簇计算。在二次量子化中使用一个 由一个中心活性锰位组成的小平面簇，第一邻近壳层由O位和锰位组成。 有效哈密顿量包括斯莱特-科斯特参数、电荷转移和电子关联 从以前对锰氧化物的测量中获得的能量。这个 SXRDOO峰的能量依赖关系用 氧八面体的Jahn-Teller扭曲和面内自旋关联作为可调参数。这些贡献 在Néel温度以上有明显的区别，光谱一致性很好。 结果还表明，Mn位之间存在明显的电荷分离。
Abstract.Orbital ordering (OO) in La0.5Sr1.5MnO4 has been studied using soft X-ray resonant diffraction (SXRD) at the Mn L2,3 edges in combination with many-body cluster calculations. The SXRD intensity is modelled in second quantization using a small planar cluster consisting of a central active Mn site with first-neighbour shells comprising O and Mn sites. The effective Hamiltonian includes Slater-Koster parameters and charge transfer and electron correlation energies obtained from previous measurements on manganites. The energy dependence of the SXRD OO peak is calculated using the Jahn-Teller distortions of the oxygen octahedra and in-plane spin correlations as adjustable parameters. These contributions are clearly distinguished above the Néel temperature with a good spectroscopic agreement. The results also suggest a significant charge separation between the Mn sites.