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

Authors: Kanun Pokharel, Christopher Lane, James W. Furness, Ruiqi Zhang, Jinliang Ning, Bernardo Barbiellini,
Robert S. Markiewicz, Yubo Zhang, Arun Bansil and Jianwei Sun

Computational Materials (2022) 8:31

Abstract: We discuss the crystal, electronic, and magnetic structures of La2−xSrxCuO4 (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.


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