Superconductivity across the cuprate materials: a DMRG+DFT study of the three-band Hubbard model

Unraveling the physical properties that contribute to a higher Tc has been crucial to understand high-temperature superconductivity and to guide the design of novel superconductors. A key step is to establish and study the correct minimal model that captures the superconducting trends of different cuprates. Here we report superconducting responses of the three-band Hubbard model, focusing on the parameter sets corresponding to different cuprates derived from a combination of DFT and DMRG simulation. For each material, we first use DFT followed by Wannierization to obtain electron counts on the three orbitals. By matching these DFT electron counts with those from the DMRG simulation of the three-band model, we obtain the corresponding model parameters. For the cuprates we study (LSCO, YBCO and BSCCO), we find that the trends in both the hole content and the superconducting responses are in qualitative agreement with the experimental observations.