Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure

Abstract

We explore the optical properties of La3Ni2O7 bilayer nickelates by using density functional theory including a Coulomb repulsion term. Convincing agreement with recent experimental ambient-pressure spectra is achieved for U=3eV, which permits tracing the microscopic origin of the characteristic features. Simultaneous consistency with angle-resolved photoemission spectroscopy and x-ray diffraction suggests the notion of rather moderate electronic correlations in this novel high-Tc superconductor. Oxygen vacancies form predominantly at the inner apical sites and renormalize the optical spectrum quantitatively, while the released electrons are largely accommodated by a defect state. We show that the structural transition occurring under high pressure coincides with a significant enhancement of the Drude weight and a reduction of the out-of-plane interband contribution that act as a fingerprint of the emerging hole pocket. We further calculate the optical spectra for various possible magnetic phases including spin-density waves and discuss the results in the context of experiment. Finally, we investigate the role of the 2-2 versus 1-3 layer stacking and compare the bilayer nickelate to La4Ni3O10, La3Ni2O6, and NdNiO2, unveiling general trends in the optical spectrum as a function of the formal Ni valence in Ruddlesden-Popper versus reduced Ruddlesden-Popper nickelates.

11 pages, 5 figures

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• Orbital-Dependent Electron Correlation in Double-Layer Nickelate La3Ni2O7
• Bilayer $t$-$J$-$J_{\perp }$ Model and Magnetically Mediated Pairing in the Pressurized Nickelate La${}_3$Ni${}_2$O${}_7$
• Effective bi-layer model Hamiltonian and density-matrix renormalization group study for the high-Tc superconductivity in La${}_3$Ni${}_2$O${}_7$ under high pressure
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• Electronic correlations and partial gap in the bilayer nickelate La${}_3$Ni${}_2$O${}_7$
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• Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ under Pressure
• Polymorphism in Ruddlesden-Popper $L{a}_{3}N{i}_2{O}_7$: Discovery of a Hidden Phase with Distinctive Layer Stacking
• Trends in electronic structures and $s_{\pm }$-wave pairing for the rare-earth series in bilayer nickelate superconductor $R_3$Ni${}_2$O${}_7$
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• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
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• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Observation of high-temperature superconductivity in the high-pressure tetragonal phase of La2PrNi2O7-δ
• Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)

Cited by in corpus (20)

• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Identification of the superconductivity in bilayer nickelate La${}_3$Ni${}_2$O${}_7$ upon 100 GPa
• Theory of Pressure Dependence of Superconductivity in Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• Cooperation between electron-phonon coupling and electronic interaction in bilayer nickelates La${}_3$Ni${}_2$O${}_7$
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• Microscopic evidence of charge- and spin-density waves in La${}_3$Ni${}_2$O${}_{7-\delta }$ revealed by ${}^{139}$La-NQR
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Strong-coupling study of the pairing mechanism in pressurized La${}_3$Ni${}_2$O${}_7$
• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• Strain-Engineered Electronic Structure and Superconductivity in La${}_3$Ni${}_2$O${}_7$ Thin Films
• 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)
• Variational Quantum Monte Carlo investigations of the superconducting pairing in La${}_3$Ni${}_2$O${}_7$
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Pairing Symmetry Crossover from $d$-wave to $s_{\pm }$-wave in a Bilayer Nickelate Driven by Hund's Coupling and Crystal Field Splitting
• Orbital-selective electron correlations in high-$T_{\mathrm{c}}$ bilayer nickelates: from a global phase diagram to implications for spectroscopy
• Electronic layer decoupling driven by density-wave order in La${}_4$Ni${}_3$O${}_{10}$
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$