Electronic structure and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ under pressure: active role of the Ni-$d_{x^2-y^2}$ orbitals
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| Format: | Preprint |
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2023
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| _version_ | 1866913277392453632 |
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| author | LaBollita, Harrison Pardo, Victor Norman, Michael R. Botana, Antia S. |
| author_facet | LaBollita, Harrison Pardo, Victor Norman, Michael R. Botana, Antia S. |
| contents | Following the recent report of superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under pressure, we present an analysis of the electronic and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ as a function of pressure using correlated density functional theory methods (DFT+$U$). At the bare DFT level, the electronic structure of the ambient and high-pressure phases of La$_{3}$Ni$_{2}$O$_{7}$are qualitatively similar. Upon including local correlation effects within DFT+$U$ and allowing for magnetic ordering, we find a delicate interplay between pressure and electronic correlations. Within the pressure-correlations phase space, we identify a region (at $U$ values consistent with constrained RPA) characterized by a high spin to low spin transition with increasing pressure. In contrast to previous theoretical work that only highlights the crucial role of the Ni-$d_{z^2}$ orbitals in this material, we find that the Ni-$d_{x^{2}-y^{2}}$ orbitals are active upon pressure and drive this rich magnetic landscape. This picture is preserved in the presence of oxygen deficiencies. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2309_17279 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Electronic structure and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ under pressure: active role of the Ni-$d_{x^2-y^2}$ orbitals LaBollita, Harrison Pardo, Victor Norman, Michael R. Botana, Antia S. Strongly Correlated Electrons Superconductivity Following the recent report of superconductivity in the bilayer nickelate La$_{3}$Ni$_{2}$O$_{7}$ under pressure, we present an analysis of the electronic and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ as a function of pressure using correlated density functional theory methods (DFT+$U$). At the bare DFT level, the electronic structure of the ambient and high-pressure phases of La$_{3}$Ni$_{2}$O$_{7}$are qualitatively similar. Upon including local correlation effects within DFT+$U$ and allowing for magnetic ordering, we find a delicate interplay between pressure and electronic correlations. Within the pressure-correlations phase space, we identify a region (at $U$ values consistent with constrained RPA) characterized by a high spin to low spin transition with increasing pressure. In contrast to previous theoretical work that only highlights the crucial role of the Ni-$d_{z^2}$ orbitals in this material, we find that the Ni-$d_{x^{2}-y^{2}}$ orbitals are active upon pressure and drive this rich magnetic landscape. This picture is preserved in the presence of oxygen deficiencies. |
| title | Electronic structure and magnetic properties of La$_{3}$Ni$_{2}$O$_{7}$ under pressure: active role of the Ni-$d_{x^2-y^2}$ orbitals |
| topic | Strongly Correlated Electrons Superconductivity |
| url | https://arxiv.org/abs/2309.17279 |