Issues with J-dependence in the LSDA+U method for non-collinear magnets
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arXiv
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| Auteurs principaux: | , |
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| Format: | Preprint |
| Publié: |
2010
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| _version_ | 1866910993352753152 |
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| author | Bousquet, Eric Spaldin, Nicola |
| author_facet | Bousquet, Eric Spaldin, Nicola |
| contents | We re-examine the commonly used density functional theory plus Hubbard \textit{U} (DFT$+U$) method for the case of non-collinear magnets. While many studies neglect to explicitly include the exchange correction parameter \textit{J}, or consider its exact value to be unimportant, here we show that in the case of non-collinear magnetism calculations the \textit{J} parameter can strongly affect the magnetic ground state. We illustrate the strong \textit{J}-dependence of magnetic canting and magnetocrystalline anisotropy by calculating trends in the magnetic lithium orthophosphate family LiMPO$_4$ (M = Fe and Ni) and difluorite family MF$_2$ (M = Mn, Fe, Co and Ni). Our results can be readily understood by expanding the usual DFT$+U$ equations within the spinor scheme, in which the \textit{J} parameter acts directly on the off-diagonal components which determine the spin canting. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1011_0939 |
| institution | arXiv |
| publishDate | 2010 |
| record_format | arxiv |
| spellingShingle | Issues with J-dependence in the LSDA+U method for non-collinear magnets Bousquet, Eric Spaldin, Nicola Strongly Correlated Electrons Other Condensed Matter We re-examine the commonly used density functional theory plus Hubbard \textit{U} (DFT$+U$) method for the case of non-collinear magnets. While many studies neglect to explicitly include the exchange correction parameter \textit{J}, or consider its exact value to be unimportant, here we show that in the case of non-collinear magnetism calculations the \textit{J} parameter can strongly affect the magnetic ground state. We illustrate the strong \textit{J}-dependence of magnetic canting and magnetocrystalline anisotropy by calculating trends in the magnetic lithium orthophosphate family LiMPO$_4$ (M = Fe and Ni) and difluorite family MF$_2$ (M = Mn, Fe, Co and Ni). Our results can be readily understood by expanding the usual DFT$+U$ equations within the spinor scheme, in which the \textit{J} parameter acts directly on the off-diagonal components which determine the spin canting. |
| title | Issues with J-dependence in the LSDA+U method for non-collinear magnets |
| topic | Strongly Correlated Electrons Other Condensed Matter |
| url | https://arxiv.org/abs/1011.0939 |