Swathilakshmi, S and Devi, R and Sai Gautam, G (2023) Performance of the r2SCAN Functional in Transition Metal Oxides. In: Journal of chemical theory and computation, 19 (13). pp. 4202-4215.
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Abstract
We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, 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 3d TMOs against the SCAN-calculated and experimental values. Additionally, we evaluate the optimal Hubbard 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 U values by comparing against experimental properties on other TM-containing oxides. Notably, including the U-correction with 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+U calculated oxidation enthalpies follow the qualitative trends of SCAN and SCAN+U, with r2SCAN and r2SCAN+U predicting marginally larger lattice parameters, smaller magnetic moments, and lower band gaps compared to SCAN and SCAN+U, respectively. We observe the overall computational time (i.e., for all ionic+electronic steps) required for r2SCAN(+U) to be lower than SCAN(+U). Thus, the r2SCAN(+U) framework can offer a reasonably accurate description of the ground state properties of TMOs with better computational efficiency than SCAN(+U).
| Item Type: | Journal Article |
|---|---|
| Publication: | Journal of chemical theory and computation |
| Publisher: | NLM (Medline) |
| Additional Information: | The copyright for this article belongs to the Author. |
| Department/Centre: | Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy) |
| Date Deposited: | 28 Jul 2023 06:29 |
| Last Modified: | 28 Jul 2023 06:29 |
| URI: | https://eprints.iisc.ac.in/id/eprint/82568 |
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