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

Abstract

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.

12 pages, 8 figures

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Cited by in corpus (3)

• Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates
• $t$-$J$ model for strongly correlated two-orbital systems: Application to bilayer nickelate superconductors
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics