Spectroscopy of La0.5Sr1.5MnO4 orbital ordering: a cluster many-body calculation |
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| Authors: | A. Mirone S. S. Dhesi G. van der Laan |
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| Affiliation: | (1) European Synchrotron Radiation Facility, BP 220, 38043 Grenoble Cedex, France;(2) Diamond Light Source, Chilton, Didcot, OX11 0DE, UK;(3) CCLRC Daresbury Laboratory, Warrington, WA4 4AD, UK |
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| 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. |
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| Keywords: | 61.10.-i X-ray diffraction and scattering 71.30.+h Metal-insulator transitions and other electronic transitions 71.10.-w Theories and models of many-electron systems 78.20.Bh Theory, models, and numerical simulation |
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