An electronic origin of charge order in infinite-layer nickelates

A charge order (CO) with a wavevector $${{{{{{{\bf{q}}}}}}}}\simeq \left(\frac{1}{3},\, 0,\, 0\right)$$ q ≃ 1 3 , 0 , 0 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 Ni1+-Ni2+-Ni1+ 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, $${{{{{{{\bf{q}}}}}}}}=\left(\frac{1}{3},\, 0,\, 0\right)$$ q = 1 3 , 0 , 0 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.