Electronic structure of possible nickelate analogs to the cuprates

V. I. Anisimov; D. Bukhvalov; T. M. Rice

doi:10.1103/PhysRevB.59.7901

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Electronic structure of possible nickelate analogs to the cuprates

V. I. Anisimov, D. Bukhvalov, T. M. Rice

DOI 10.1103/PhysRevB.59.7901 · Physical Review B

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Abstract

The electronic structure of various nickel oxides with nickel valence varying from 1+ to 3+ was investigated with the aim to find similarities and differences to the isoelectronic cuprates. Only if the Ni ions are forced into a planar coordination with the O ions can a S=1/2 magnetic insulator be realized with the difficult Ni+ oxidation state and possibly doped with low spin (S=0)Ni2+ holes directly analogous to the superconducting cuprates. The more common Ni3+ oxidation state cannot be used to make a parent magnetic insulator as it forms rather as localized S=1 Ni2+ embedded in a sea of itinerant O holes. Strong coupling of these holes to the localized spins via 2p−3d hybridization leads to a heavy-fermion system with a large Kondo temperature, which was confirmed experimentally for LaNiO3.