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

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