Testing the r²SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction.

ABSTRACT: A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r²SCAN revision of the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) balances numerical stability with high general accuracy. To assess the r²SCAN description of solid-state thermodynamics, we evaluate the formation and decomposition enthalpies, equilibrium volumes, and fundamental band gaps of more than 1000 solids using r²SCAN, SCAN, and PBE, as well as two dispersion-corrected variants, SCAN+rVV10 and r²SCAN+rVV10. We show that r²SCAN achieves accuracy comparable to SCAN and often improves upon SCAN's

SUBMITTER: Kothakonda M 

PROVIDER: S-EPMC9999476 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature