Performance of the r$^{2}$SCAN functional in transition metal oxides
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arXiv
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| Format: | Preprint |
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2023
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| _version_ | 1866911924604633088 |
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| author | Swathilakshmi, S. Devi, Reshma Gautam, Gopalakrishnan Sai |
| author_facet | Swathilakshmi, S. Devi, Reshma Gautam, Gopalakrishnan Sai |
| contents | 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 (r$^2$SCAN), in transition metal oxide (TMO) systems and compare its performance against SCAN. Specifically, we benchmark the r$^2$SCAN-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 r$^2$SCAN 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 r$^2$SCAN 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 r$^2$SCAN and r$^2$SCAN+\textit{U} calculated oxidation enthalpies follow the qualitative trends of SCAN and SCAN+\emph{U}, with r$^2$SCAN and r$^2$SCAN+\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 r$^2$SCAN(+\textit{U}) to be lower than SCAN(+\textit{U}). Thus, the r$^2$SCAN(+\textit{U}) framework can offer a reasonably accurate description of the ground state properties of TMOs with better computational efficiency than SCAN(+\textit{U}). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2301_00535 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Performance of the r$^{2}$SCAN functional in transition metal oxides Swathilakshmi, S. Devi, Reshma Gautam, Gopalakrishnan Sai Materials Science 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 (r$^2$SCAN), in transition metal oxide (TMO) systems and compare its performance against SCAN. Specifically, we benchmark the r$^2$SCAN-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 r$^2$SCAN 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 r$^2$SCAN 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 r$^2$SCAN and r$^2$SCAN+\textit{U} calculated oxidation enthalpies follow the qualitative trends of SCAN and SCAN+\emph{U}, with r$^2$SCAN and r$^2$SCAN+\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 r$^2$SCAN(+\textit{U}) to be lower than SCAN(+\textit{U}). Thus, the r$^2$SCAN(+\textit{U}) framework can offer a reasonably accurate description of the ground state properties of TMOs with better computational efficiency than SCAN(+\textit{U}). |
| title | Performance of the r$^{2}$SCAN functional in transition metal oxides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2301.00535 |