LDA + GTB (generalized tight-binding) method for the electronic structure calculations of strongly correlated electron systems: Application for the band structure calculations of p-type cuprates

Mean-field theory of the non-superconducting phase of the high- T c cuprates is formulated within the effective t– t′– t″– J model with three-site correlated hoppings. This model with the ab initio calculated parameters results from the LDA + GTB method. The static spin and kinematical correlation functions beyond Hubbard I approximation are calculated self-consistently taking into account hoppings to the first, the second, and the third neighboring sites, as well as the three-site correlated hoppings. The obtained Fermi surface evolves from hole-pockets at low-doping to large hole-type Fermi surface at higher doping concentrations. Calculated doping dependence of the nodal Fermi velocity, the effective mass and the chemical potential shift are in good agreement with experimental data.