Electron doped layered nickelates: spanning the phase diagram of the cuprates

Abstract

Pr${}_4$Ni${}_3$O${}_8$ is an overdoped analog of hole-doped layered cuprates. Here we show via ab initio calculations that Ce-doped Pr${}_4$Ni${}_3$O${}_8$ (Pr${}_3$CeNi${}_3$O${}_8$) 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.