title: Ab Initio determination of Cu 3d orbital energies in layered copper oxides.
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 [see text] one, in particular the [see text] 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).
authors.affiliation: Institute for Theoretical Solid State Physics, IFW Dresden, Helmholtzstr. 20, 01069 Dresden, Germany. l.hozoi@ifwdresden.de
authors.forename: Liviu
authors.initials: L
authors.lastname: Hozoi
authors.forename: Liudmila
authors.initials: L
authors.lastname: Siurakshina
authors.forename: Peter
authors.initials: P
authors.lastname: Fulde
authors.forename: Jeroen
authors.initials: J
authors.lastname: van den Brink