Electronic and magnetic structure ofLaCuO2.5

The recently discovered ``ladder'' compound ${\mathrm{LaCuO}}_{2.5}$ has been found to admit hole doping without altering its structure of coupled copper oxide ladders. While susceptibility measurements on the parent compound suggest a spin gap and a spin-liquid state, NMR results indicate magnetic order at low temperatures. These seemingly contradictory results may be reconciled if in fact the magnetic state is near the crossover from spin liquid to antiferromagnet, and we investigate this possibility. From a tight-binding fit to the valence band structure computed in the local density approximation, we deduce that the strength of the interladder hopping term is approximately half that of intraladder hopping, showing that the material is three-dimensional in character. A mean-field treatment of the insulating magnetic state gives a spin-liquid phase whose spin gap decreases with increasing interladder coupling, vanishing (signaling a transition to the ordered phase) at a value somewhat below that obtained for ${\mathrm{LaCuO}}_{2.5}$. The introduction of an on-site repulsion term, U, to the band scheme causes a transition to an antiferromagnetic insulator for rather small but finite values of U, reflecting the predominance of (one-dimensional) ladder behavior, and an absence of any special nesting features. \textcopyright{} 1996 The American Physical Society.