Renormalization from Density Functional Theory to Strong Coupling Models for Electronic Properties of Cu-O Materials

A full set of parameters for extended,three band Hubbard model of the Cu-O sheets has been calculated from first principles using a constrained density functional approach. Using direct diagonalization of finite clusters, several properties (charge transfer gap, photoemission satelite structure) are calculated to be in good agreement with available experiment. The calculated low energy electronic structure allows mapping to effective one-band models.