Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations
Kanun Pokharel, Christopher Lane, James W. Furness, Ruiqi Zhang, Jinliang Ning, B. Barbiellini, R. S. Markiewicz, Yubo Zhang, Arun Bansil, Jianwei Sun
Abstract
Abstract 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.