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• W2160053417 abstract "It has long been argued that the minimal model to describe the low-energy physics of the high Tc superconducting cuprates must include copper states of other symmetries besides the canonical one, in particular the orbital. Experimental and theoretical estimates of the energy splitting of these states vary widely. With a novel ab initio quantum chemical computational scheme we determine these energies for a range of copper-oxides and -oxychlorides, determine trends with the apical Cu–ligand distances and find excellent agreement with recent Resonant Inelastic X-ray Scattering measurements, available for La2CuO4, Sr2CuO2Cl2 and CaCuO2." @default.
• W2160053417 created "2016-06-24" @default.
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• W2160053417 date "2011-08-16" @default.
• W2160053417 modified "2023-09-23" @default.
• W2160053417 title "Ab Initio determination of Cu 3d orbital energies in layered copper oxides" @default.
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• W2160053417 doi "https://doi.org/10.1038/srep00065" @default.
• W2160053417 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3216552" @default.
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