Charge ordering in Ni$^{1+}$/Ni$^{2+}$ nickelates: La$_4$Ni$_3$O$_8$ and La$_3$Ni$_2$O$_6$

Abstract: Ab initio calculations have been performed to unravel the origin of the recently found superlattice peaks in the trilayer nickelate La$4$Ni$_3$O$_8$. These peaks arise from static charge ordering of Ni$^{2+}$/ Ni$^{1+}$ stripes oriented at 45$^{\circ}$ to the Ni-O bonds. An insulating state originates from a combination of structural distortions and magnetic order, with the gap being formed solely within the d${x^2-y^2}$ manifold of states. When doped, electrons or holes would go into these states, in a similar fashion to what occurs in the cuprates. Analogous calculations suggest that checkerboard charge order should occur in the bilayer nickelate La$3$Ni$_2$O$_6$. These results reveal a close connection between La$_4$Ni$_3$O$_8$ and La$_3$Ni$_2$O$_6$ with La${2-x}$Sr$_x$NiO$_4$ for x=1/3 and x=1/2, respectively.