Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La$_{3}$Ni$_{2}$O$_{7}$ polymorph
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arXiv
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| Format: | Preprint |
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2024
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| author | LaBollita, Harrison Bag, Soumen Kapeghian, Jesse Botana, Antia S. |
| author_facet | LaBollita, Harrison Bag, Soumen Kapeghian, Jesse Botana, Antia S. |
| contents | We employ a density-functional theory plus dynamical mean-field theory framework to investigate the correlated electronic structure of the alternating single-layer trilayer (1313) polymorph of La$_3$Ni$_2$O$_7$ under pressure. At ambient pressure, the single-layer is in a Mott insulating regime and the low-energy physics is dominated by the trilayer block. Under pressure, the gap in the single-layer block closes due to orbital-selective physics, enabling charge transfer into the trilayer block. This change in effective doping of the trilayer block is likely linked to the higher T$_c$ obtained in La$_3$Ni$_2$O$_7$-1313 ($\sim$ 80 K) when compared to the nominal trilayer La$_4$Ni$_3$O$_{10}$ ($\sim$ 30 K). We conclude that correlation-driven layer differentiation is crucial in the La$_3$Ni$_2$O$_7$-1313 polymorph and that its low-energy physics aligns closely with the trilayer La$_4$Ni$_3$O$_{10}$ compound (in spite of the apparent differences in nominal filling) rather than with the conventional bilayer La$_3$Ni$_2$O$_7$. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2404_19089 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La$_{3}$Ni$_{2}$O$_{7}$ polymorph LaBollita, Harrison Bag, Soumen Kapeghian, Jesse Botana, Antia S. Strongly Correlated Electrons We employ a density-functional theory plus dynamical mean-field theory framework to investigate the correlated electronic structure of the alternating single-layer trilayer (1313) polymorph of La$_3$Ni$_2$O$_7$ under pressure. At ambient pressure, the single-layer is in a Mott insulating regime and the low-energy physics is dominated by the trilayer block. Under pressure, the gap in the single-layer block closes due to orbital-selective physics, enabling charge transfer into the trilayer block. This change in effective doping of the trilayer block is likely linked to the higher T$_c$ obtained in La$_3$Ni$_2$O$_7$-1313 ($\sim$ 80 K) when compared to the nominal trilayer La$_4$Ni$_3$O$_{10}$ ($\sim$ 30 K). We conclude that correlation-driven layer differentiation is crucial in the La$_3$Ni$_2$O$_7$-1313 polymorph and that its low-energy physics aligns closely with the trilayer La$_4$Ni$_3$O$_{10}$ compound (in spite of the apparent differences in nominal filling) rather than with the conventional bilayer La$_3$Ni$_2$O$_7$. |
| title | Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La$_{3}$Ni$_{2}$O$_{7}$ polymorph |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2404.19089 |