Symmetry breaking in vanadium trihalides
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866913731485630464 |
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| author | Camerano, Luigi Profeta, Gianni |
| author_facet | Camerano, Luigi Profeta, Gianni |
| contents | In the light of new experimental evidence we study the insulating ground state of the $3d^2$-transition metal trihalides VX$_3$ (X=Cl, I). Based on Density Functional Theory with the Hubbard correction (DFT$+U$) we systematically show how these systems host multiple metastable states characterized by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site $d$ density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the $a_{1g}$ orbital occupied in a distorted VX$_6$ octahedra driven by an optical phonon mode. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2311_16068 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Symmetry breaking in vanadium trihalides Camerano, Luigi Profeta, Gianni Strongly Correlated Electrons Materials Science In the light of new experimental evidence we study the insulating ground state of the $3d^2$-transition metal trihalides VX$_3$ (X=Cl, I). Based on Density Functional Theory with the Hubbard correction (DFT$+U$) we systematically show how these systems host multiple metastable states characterized by different orbital ordering and electronic behaviour. Our calculations reveal the importance of imposing a precondition in the on site $d$ density matrix and of considering a symmetry broken unit cell to correctly take into account the correlation effects in a mean field framework. Furthermore we ultimately found a ground state with the $a_{1g}$ orbital occupied in a distorted VX$_6$ octahedra driven by an optical phonon mode. |
| title | Symmetry breaking in vanadium trihalides |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2311.16068 |