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Title: Antiferromagnetic insulating state in layered nickelates at half filling
Abstract We provide a set of computational experiments based on ab initio calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the low-valence layered nickelate family (R $$_{n+1}$$ n + 1 Ni $$_n$$ n O $$_{2n+2}$$ 2 n + 2 , R= rare-earth, $$n=1-\infty$$ n = 1 - ∞ ) in proximity to half-filling. It is well established that at $$d^9$$ d 9 filling the infinite-layer ( $$n=\infty$$ n = ∞ ) nickelate is metallic, in contrast to cuprates wherein an antiferromagnetic insulator is expected. We show that for the Ruddlesden-Popper (RP) reduced phases of the series (finite n ) an antiferromagnetic insulating ground state can naturally be obtained instead at $$d^9$$ d 9 filling, due to the spacer RO $$_2$$ 2 fluorite slabs present in their structure that block the c -axis dispersion. In the $$n=\infty$$ n = ∞ nickelate, the same type of solution can be derived if the off-plane R-Ni coupling is suppressed. We show how this can be achieved if a structural element that cuts off the c -axis dispersion is introduced (i.e. vacuum in a monolayer of RNiO $$_2$$ 2 , or a blocking layer in multilayers formed by (RNiO $$_2$$ 2 ) $$_1$$ 1 /(RNaO $$_2$$ 2 ) $$_1$$ 1 ).  more » « less
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Scientific Reports
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National Science Foundation
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