Abstract
AbstractA 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.
Publisher
Springer Science and Business Media LLC
Subject
General Physics and Astronomy,General Biochemistry, Genetics and Molecular Biology,General Chemistry,Multidisciplinary
Cited by
9 articles.
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