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

Hozoi, L.; Siurakshina, L.; Fulde, P.; van den Brink, J.

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

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Hozoi, L.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Siurakshina, L.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Fulde, P.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Hozoi, L., Siurakshina, L., Fulde, P., & van den Brink, J. (2011). Ab Initio determination of Cu 3d orbital energies in layered copper oxides. Scientific Reports, 1: 65.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-8C49-4

Abstract

It has long been argued that the minimal model to describe the low-energy physics of the high T(c) superconducting cuprates must include copper states of other symmetries besides the canonical 3d(x2-y2) one, in particular the 3d(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 -oxychlorides, determine trends with the apical Cu-ligand distances and find excellent agreement with recent Resonant Inelastic X-ray Scattering measurements, available for La(2)CuO(4), Sr(2)CuO(2)Cl(2), and CaCuO(2).