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Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr$_3$Ni$_2$O$_5$Cl$_2$ and analysis of possible unconventional superconductivity

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Title: Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr$_3$Ni$_2$O$_5$Cl$_2$ and analysis of possible unconventional superconductivity
Authors: Ochi, Masayuki, Sakakibara, Hirofumi, Usui, Hidetomo, Kuroki, Kazuhiko
Source: Phys. Rev. B 111, 064511 (2025)
Publication Year: 2024
Collection: Condensed Matter
Subject Terms: Condensed Matter - Superconductivity, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons
More Details: The discovery of superconductivity under high pressure with $T_c$ exceeding 80 K in a bilayer nickelate La$_3$Ni$_2$O$_7$ has led to a strong desire to realize similar high $T_c$ phenomena at ambient pressure. As one possible path toward realizing superconductivity at ambient pressure, we here propose to consider Sr$_3$Ni$_2$O$_5$Cl$_2$ as a possible candidate. In this study, we theoretically investigate the electronic structure of Sr$_3$Ni$_2$O$_5$Cl$_2$ and its structural stability. Our phonon calculation shows that this compound with the $I4/mmm$ tetragonal structure is dynamically stable even at ambient pressure. The characteristic crystal field in this compound lowers the Ni-$d_{3z^2-r^2}$ orbital energy, by which the Ni-$d_{3z^2-r^2}$ orbital becomes rather closer to the half-filling in Sr$_3$Ni$_2$O$_5$Cl$_2$ than La$_3$Ni$_2$O$_7$. As a result, we find that superconductivity is enhanced even though a relatively strong orbital hybridization between the $t_{2g}$ and $e_g$ orbitals is somewhat detrimental for superconductivity. We also check the formation enthalpy, which shows that the high-pressure synthesis can be a good way to actually produce Sr$_3$Ni$_2$O$_5$Cl$_2$. We find that Sr$_3$Ni$_2$O$_5$Cl$_2$ is a promising new candidate of bilayer-nickelate superconductors, which can possess even higher $T_c$ than pressurized La$_3$Ni$_2$O$_7$, at ambient pressure.
Comment: 12 pages, 8 figures
Document Type: Working Paper
DOI: 10.1103/PhysRevB.111.064511
Access URL: http://arxiv.org/abs/2409.06935
Accession Number: edsarx.2409.06935
Database: arXiv
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  Data: Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr$_3$Ni$_2$O$_5$Cl$_2$ and analysis of possible unconventional superconductivity
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  Data: <searchLink fieldCode="AR" term="%22Ochi%2C+Masayuki%22">Ochi, Masayuki</searchLink><br /><searchLink fieldCode="AR" term="%22Sakakibara%2C+Hirofumi%22">Sakakibara, Hirofumi</searchLink><br /><searchLink fieldCode="AR" term="%22Usui%2C+Hidetomo%22">Usui, Hidetomo</searchLink><br /><searchLink fieldCode="AR" term="%22Kuroki%2C+Kazuhiko%22">Kuroki, Kazuhiko</searchLink>
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  Data: Phys. Rev. B 111, 064511 (2025)
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  Data: 2024
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  Data: The discovery of superconductivity under high pressure with $T_c$ exceeding 80 K in a bilayer nickelate La$_3$Ni$_2$O$_7$ has led to a strong desire to realize similar high $T_c$ phenomena at ambient pressure. As one possible path toward realizing superconductivity at ambient pressure, we here propose to consider Sr$_3$Ni$_2$O$_5$Cl$_2$ as a possible candidate. In this study, we theoretically investigate the electronic structure of Sr$_3$Ni$_2$O$_5$Cl$_2$ and its structural stability. Our phonon calculation shows that this compound with the $I4/mmm$ tetragonal structure is dynamically stable even at ambient pressure. The characteristic crystal field in this compound lowers the Ni-$d_{3z^2-r^2}$ orbital energy, by which the Ni-$d_{3z^2-r^2}$ orbital becomes rather closer to the half-filling in Sr$_3$Ni$_2$O$_5$Cl$_2$ than La$_3$Ni$_2$O$_7$. As a result, we find that superconductivity is enhanced even though a relatively strong orbital hybridization between the $t_{2g}$ and $e_g$ orbitals is somewhat detrimental for superconductivity. We also check the formation enthalpy, which shows that the high-pressure synthesis can be a good way to actually produce Sr$_3$Ni$_2$O$_5$Cl$_2$. We find that Sr$_3$Ni$_2$O$_5$Cl$_2$ is a promising new candidate of bilayer-nickelate superconductors, which can possess even higher $T_c$ than pressurized La$_3$Ni$_2$O$_7$, at ambient pressure.<br />Comment: 12 pages, 8 figures
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      – SubjectFull: Condensed Matter - Strongly Correlated Electrons
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      – TitleFull: Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr$_3$Ni$_2$O$_5$Cl$_2$ and analysis of possible unconventional superconductivity
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