Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

Abstract We discuss the crystal, electronic, and magnetic structures of La 2− x Sr CuO 4 (LSCO) for = 0.0 0.25 employing 13 density functional approximations, representing local, semi-local, hybrid exchange-correlation approximations within Perdew–Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class functionals is found to perform well in capturing key properties LSCO, a prototypical high-temperature cuprate superconductor. In contrast, localspin-density approximation, GGA, fail capture metal-insulator transition under doping.