Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866916493632995328 |
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| author | Si, Liang Jacob, Eric Wu, Wenfeng Hausoel, Andreas Krsnik, Juraj Worm, Paul Di Cataldo, Simone Janson, Oleg Held, Karsten |
| author_facet | Si, Liang Jacob, Eric Wu, Wenfeng Hausoel, Andreas Krsnik, Juraj Worm, Paul Di Cataldo, Simone Janson, Oleg Held, Karsten |
| contents | Conflicting theoretical scenarios for infinite-layer nickelate superconductors have been hotly debated, particularly regarding whether {only} a single Ni-3$d_{x^2-y^2}$ band is relevant at low energies besides electron pockets or whether multi-orbital physics including Ni-3$d_{z^2}$ is instead essential. The first scenario has emerged from density-functional theory plus dynamical mean-field theory (DFT+DMFT) calculations. Comparing the previous DFT+DMFT spectra to recent angular-resolved photoemission spectroscopy (ARPES) experiments, we find excellent agreement for both the Fermi surface and the strongly renormalized quasi-particle bands, supporting the first scenario. Our key findings further suggest that the "waterfalls" observed in ARPES might emerge from the quasi-particle--to--Hubbard-band crossover, and that additional spectral weight close to the $A$-pocket {likely} originates from the Ni-3$d_{xy}$ orbital. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2408_12985 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy Si, Liang Jacob, Eric Wu, Wenfeng Hausoel, Andreas Krsnik, Juraj Worm, Paul Di Cataldo, Simone Janson, Oleg Held, Karsten Superconductivity Materials Science Strongly Correlated Electrons Conflicting theoretical scenarios for infinite-layer nickelate superconductors have been hotly debated, particularly regarding whether {only} a single Ni-3$d_{x^2-y^2}$ band is relevant at low energies besides electron pockets or whether multi-orbital physics including Ni-3$d_{z^2}$ is instead essential. The first scenario has emerged from density-functional theory plus dynamical mean-field theory (DFT+DMFT) calculations. Comparing the previous DFT+DMFT spectra to recent angular-resolved photoemission spectroscopy (ARPES) experiments, we find excellent agreement for both the Fermi surface and the strongly renormalized quasi-particle bands, supporting the first scenario. Our key findings further suggest that the "waterfalls" observed in ARPES might emerge from the quasi-particle--to--Hubbard-band crossover, and that additional spectral weight close to the $A$-pocket {likely} originates from the Ni-3$d_{xy}$ orbital. |
| title | Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy |
| topic | Superconductivity Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2408.12985 |