Journal
PHYSICAL REVIEW MATERIALS
Volume 1, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.1.021801
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Funding
- Materials Sciences and Engineering Division, Basic Energy Sciences, Office of Science, U.S. DOE
- MINECO of Spain [MAT2016-80762-R]
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Pr4Ni3O8 is an overdoped analog of hole-doped layered cuprates. Here we show via ab initio calculations that Ce-doped Pr4Ni3O8 (Pr3CeNi3O8) has the same electronic structure as the antiferromagnetic insulating phase of parent cuprates. We find that substantial Ce doping should be thermodynamically stable and that other 4+ cations would yield a similar antiferromagnetic insulating state, arguing this configuration is robust for layered nickelates of low-enough valence. The analogies with cuprates at different d fillings suggest that intermediate Ce-doping concentrations near 1/8 should be an appropriate place to search for superconductivity in these low-valence Ni oxides.
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