An electronic origin of charge order in infinite-layer nickelates

Abstract

A charge order (CO) with a wavevector $\mathbf{q}\simeq \left(\frac{1}{3},0,0\right)$ is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a characteristic Ni${}^{1+}$-Ni${}^{2+}$-Ni${}^{1+}$ stripe state. For every three Ni atoms, due to the presence of near-Fermi-level conduction bands, Hubbard interaction on Ni-$d$ orbitals transfers electrons on one Ni atom to conduction bands and leaves electrons on the other two Ni atoms to become more localized. We further derive a low-energy effective model to elucidate that the CO state arises from a delicate competition between Hubbard interaction on Ni-$d$ orbitals and charge transfer energy between Ni-$d$ orbitals and conduction bands. With physically reasonable parameters, $\mathbf{q}=\left(\frac{1}{3},0,0\right)$ CO state is more stable than uniform paramagnetic state and usual checkerboard antiferromagnetic state. Our work highlights the multi-band nature of infinite-layer nickelates, which leads to some distinctive correlated properties that are not found in cuprates.

arXiv comment29 pages and 5 figures

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• Electronic structure and magnetic correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Charge Density Wave Ordering in NdNiO${}_2$: Effects of Multiorbital Nonlocal Correlations
• Charge order and superconductivity in a minimal two-band model for infinite-layer nickelates
• Two Distinct Charge Orders in Infinite-layer PrNiO2+δ revealed by Resonant X-ray Diffraction
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Electron-phonon mediated superconductivity in La${}_6$Ni${}_5$O${}_{12}$ nickel oxides
• Three-dimensional bond-order instability in infinite-layer nickelates due to nonlocal quantum interference
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates