First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866929434127237120 |
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| author | Burnett, Logan A. Clay, Matthew P. Vohra, Yogesh K. Chen, Cheng-Chien |
| author_facet | Burnett, Logan A. Clay, Matthew P. Vohra, Yogesh K. Chen, Cheng-Chien |
| contents | Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with experimental crystal structures enable us to examine the magnetic properties of Tb using a self-consistent DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases -- including hcp, $α$-Sm, and dhcp -- are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard $U$ substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary $U$ information for other quantum many-body techniques to study Tb under extreme pressure conditions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2403_11457 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure Burnett, Logan A. Clay, Matthew P. Vohra, Yogesh K. Chen, Cheng-Chien Strongly Correlated Electrons Materials Science Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with experimental crystal structures enable us to examine the magnetic properties of Tb using a self-consistent DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases -- including hcp, $α$-Sm, and dhcp -- are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard $U$ substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary $U$ information for other quantum many-body techniques to study Tb under extreme pressure conditions. |
| title | First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2403.11457 |