and its transition to the metallic state with Sr-doping*

Correct prediction of the electronic structure of La₂CuO₄(LCO), an exemplar half-filled cuprate, has been a long-standing problem where the commonly used exchange- correlation functionals fail to reproduce the experimentally observed insulating state. In contrast, Strongly-Constrained-and-Approximately-Normed (SCAN) functional properly captures not only the ground state antiferromagnetic insulator character of LCO but also its transition to metallic state with Sr doping. We compare and contrast our SCAN-based results with the corresponding results obtained using other meta-GGA’s and hybrid functionals. Our analysis suggests that the SCAN functional can provide a new pathway for first-principles modeling of cuprates and other correlated materials.