Misrepresentation of thermal stability across different oxidation states of copper compounds by SCAN meta-GGA functionals.

ABSTRACT: The Strongly Constrained and Appropriately Normed (SCAN) meta-GGA (generalized gradient approximation) density functional and its regularized derivatives (e.g., SCAN and r²SCAN) have been proposed as a post-standard exchange-correlation functional, and are widely believed to replace conventional GGA functionals (e.g. PBE-GGA) owing to greatly improved electronic structures of strongly correlated systems and overall accuracy of total energies. While these improvements have been widely demonstrated for various systems, we report a significant failure of SCAN functionals related to erroneous stability of multivalent states of copper: SCAN and its derivatives (r²SCAN) critically fail to predict the relative stability of copper in oxidation states Cu^+ 1(d¹⁰

SUBMITTER: Bae S 

PROVIDER: S-EPMC11880471 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature