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

Abstract

We discuss the crystal, electronic, and magnetic structures of $\mathrm{L}{\mathrm{a}}_{2-\mathrm{x}}\mathrm{S}{\mathrm{r}}_{\mathrm{x}}\mathrm{Cu}{\mathrm{O}}_4$ (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 local-spin-density approximation, GGA, and the hybrid density functional fail to capture the metal-insulator transition under doping.

33 pages, 18 figures, APS March Meeting 2019 - Session Index MAR19 - APS