Electronic structure of Ruddlesden-Popper nickelates: strain to mimic the effects pressure

Abstract

Signatures of superconductivity under pressure have recently been reported in the bilayer La${}_3$Ni${}_2$O${}_7$ and trilayer La${}_4$Ni${}_3$O${}_{10}$ Ruddlesden-Popper (RP) nickelates with general chemical formula La${}_{n+1}$Ni${}_n$O${}_{3n+1}$ ($n=$ number of perovskite layers along the $c$-axis). The emergence of superconductivity is always concomitant with a structural transition in which the octahedral tilts are suppressed, bringing the apical Ni-O-Ni angle to 180${}^{\circ }$ and causing an increase in the out-of-plane $d_{z^2}$ orbital overlap. Due to this strong interlayer coupling, a flat band of pure $d_{z^2}$ character crosses the Fermi level. Here, using first-principles calculations, we explore biaxial strain (both compressive and tensile) as a means to mimic the electronic structure characteristics of RP nickelates (up to $n=5$) under hydrostatic pressure. Our findings highlight that strain allows to decouple the structural and electronic structure effects obtained under hydrostatic pressure: while compressive strain brings the apical Ni-O-Ni angle closer to 180${}^{\circ }$, it shifts the $d_{z^2}$ flat bands away from the Fermi energy, giving rise to a more cuprate-like electronic structure. In contrast, tensile strain reduces the apical Ni-O-Ni angle (to values $\sim$ 160${}^{\circ }$), but it recovers the flat $d_{z^2}$ band at the Fermi level appearing in the bilayer and trilayer RPs under pressure. Overall, strain represents a promising way to tune the electronic structure of RP nickelates and could be an alternative route to achieve superconductivity at ambient pressure in this family of materials.

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Cited by in corpus (14)

• Angle-resolved photoemission spectroscopy of superconducting (La,Pr)3Ni2O7/SrLaAlO4 heterostructures
• Superconductivity and normal-state transport in compressively strained La${}_2$PrNi${}_2$O${}_7$ thin films
• Strain-tuning for superconductivity in La${}_3$Ni${}_2$O${}_7$ thin films
• Superconductivity and Electronic Structures of Nickelate Thin Film Superstructures
• Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure
• Impact of Pressure and Apical Oxygen Vacancies on Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Superconductivity in La${}_4$Ni${}_3$O${}_{10}$ Under Pressure
• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• Unifying Strain-driven and Pressure-driven Superconductivity in La${}_3$Ni${}_2$O${}_7$: Suppressed charge/spin density waves and enhanced interlayer coupling
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films