Effect of orbital relaxation on the band structure of cuprate superconductors and implications for the superconductivity mechanism.

Where the doped holes reside in cuprate superconductors has crucial implications for the understanding of the mechanism responsible for their high-temperature superconductivity. It has been generally assumed that doped holes reside in hybridized Cu dx2- y2 -O pσ orbitals in the CuO2 planes, based on results of density functional band-structure calculations. Instead, we propose that doped holes in the cuprates reside in O pπ orbitals in the plane, perpendicular to the Cu-O bond, that are raised to the Fermi energy through local orbital relaxation, that is not taken into account in band-structure calculations that place the bands associated with these orbitals well below the Fermi energy. We use a dynamic Hubbard model to incorporate the orbital relaxation degree of freedom and find in exact diagonalization of a small Cu4O4 cluster that holes will go to the O pπ orbitals for relaxation energies comparable to what is expected from atomic properties of oxygen anions. The bandwidth of this band becomes significantly smaller than predicted by band-structure calculations due to the orbital relaxation effect. Within the theory of hole superconductivity the heavy hole carriers in this almost full band will pair and drive the system superconducting through lowering of their [ABSTRACT FROM AUTHOR]