Ab Initio determination of Cu 3d orbital energies in layered copper oxides

Details Ab Initio determination of Cu 3d orbital energies in layered copper oxides Ab Initio determination of Cu 3d orbital energies in layered copper oxides

2010-12-16

arxiv.org/abs/1012.3603v2

Nature Sci. Rep. 1, 65 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1038/srep00065(2011)

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 x2-y2 one, in particular the z2 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 -oxyclorides, 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.

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