Papers › Performance of the r²SCAN functional in transition metal oxides
Performance of the r²SCAN functional in transition metal oxides
S. Swathilakshmi, Reshma Devi, Gopalakrishnan Sai Gautam
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, the restored regularized strongly constrained and appropriately normed (r²SCAN), in transition metal oxide (TMO) systems and compare its performance against SCAN. Specifically, we benchmark the r²SCAN-calculated oxidation enthalpies, lattice parameters, on-site magnetic moments, and band gaps of binary 3\textit{d} TMOs against the SCAN-calculated and experimental values. Additionally, we evaluate the optimal Hubbard \emph{U} correction required for each transition metal (TM) to improve the accuracy of the r²SCAN functional, based on experimental oxidation enthalpies, and verify the transferability of the \emph{U} values by comparing against experimental properties on other TM-containing oxides. Notably, including the \textit{U}-correction to r²SCAN increases the lattice parameters, on-site magnetic moments and band gaps of TMOs, apart from an improved description of the ground state electronic state in narrow band gap TMOs. The r²SCAN and r²SCAN+\textit{U} calculated oxidation enthalpies follow the qualitative trends of SCAN and SCAN+\emph{U}, with r²SCAN and r²SCAN+\textit{U} predicting marginally larger lattice parameters, smaller magnetic moments, and lower band gaps compared to SCAN and SCAN+\textit{U}, respectively. We observe that the overall computational time (i.e., for all ionic+electronic steps) required for r²SCAN(+\textit{U}) to be lower than SCAN(+\textit{U}). Thus, the r²SCAN(+\textit{U}) framework can offer a reasonably accurate description of the ground state properties of TMOs with better computational efficiency than SCAN(+\textit{U}).
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections