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On the distribution of intrinsic holes in cuprates

First-principles density functional calculations on the La2CuO4 crystal, simulated by using the Cu5O26/Cu8La34 cluster, have been analysed to reveal that the Cu 4s orbital is occupied by about 0.5 electrons. Since this may have important consequences on the method of calculation of the intrinsic hole distribution in cuprates, a study of the frontier orbitals has been made. It is concluded that the Cu 4s occupancy is a direct result of a charge transfer from the oxygen anions but does not involve the hole. It is a clear illustration that the hole distribution cannot always be estimated from the charge density distribution alone. 60% of the hole remains on the copper while the rest is spread evenly about the planar oxygen atoms.