Spectroscopy of orbital ordering in La0.5Sr1.5MnO4 : A many-body cluster calculation
Spectroscopy of orbital ordering in La0.5Sr1.5MnO4 : A many-body cluster calculation
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La0.5Sr1.5MnO4 中轨道排序的光谱：多体簇计算
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. Laan
中科院分区：
文献类型：
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作者：
A. Mirone;S. Dhesi;G. Laan
.我们研究了La 0中的轨道有序（OO）. 5 Sr 1 . 5 MnO 4及其在Mn L 2，3边缘处的软X射线共振衍射光谱特征。我们在二次量子化中将系统建模为一个由中心Mn原子组成的小平面簇，第一个相邻的壳层是氧原子和Mn原子。对于有效的哈密顿量，我们考虑Slater-Koster参数，电荷转移和电子相关能从以前的测量锰氧化物。我们计算的OO作为一个功能的氧畸变和自旋相关作为可调参数。它们作为温度的函数的贡献是明确区分与良好的光谱协议。
. We have studied the orbital ordering (OO) in La 0 . 5 Sr 1 . 5 MnO 4 and its soft x-ray resonant diffraction spectroscopic signature at the Mn L 2 , 3 edges. We have modelled the system in second quantization as a small planar cluster consisting of a central Mn atom, with the first neighbouring shells of oxygen and Mn atoms. For the effective Hamiltonian we consider Slater-Koster parameters, charge transfer and electron correlation energies obtained from previous measurements on manganites. We calculate the OO as a function of oxygen distortion and spin correlation used as adjustable parameters. Their contribution as a function of temperature is clearly distinguished with a good spectroscopic agreement.