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

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

Abstract We discuss the crystal, electronic, and magnetic structures of La2−x Sr x CuO4 (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-gen...

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Bibliographic Details
Main Authors: Kanun Pokharel, Christopher Lane, James W. Furness, Ruiqi Zhang, Jinliang Ning, Bernardo Barbiellini, Robert S. Markiewicz, Yubo Zhang, Arun Bansil, Jianwei Sun
Format: Article
Language:English
Published: Nature Portfolio 2022-02-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-022-00711-z

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https://doi.org/10.1038/s41524-022-00711-z

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