A novel first-principles approach to effective Hamiltonians for high Tc superconducting cuprates

We report our recent progress of deriving the low-energy effective one-band Hamiltonians for the prototypical cuprate superconductor Ca2CuO2Cl2, based on a newly developed first-principles Wannier-states approach that takes into account large on-site Coulomb repulsion. The apical atom pz state is found to affect the general properties of the low-energy hole state, namely the Zhang-Rice singlet, via additional intra-sublattice hoppings, nearest-neighbor 'super-repulsion,' and other microscopic many-body processes