Disentangling lattice and electronic contributions to the metal–insulator transition from bulk vs. layer confined RNiO₃

In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal–insulator transition. This paper presents a combined theoretical and experimental analysis of the dependence of the metal–insulator transition of NdNiO3 on crystal structure, specifically comparing properties of bulk materials to 1- and 2-layer samples of NdNiO3 grown between multiple electronically inert NdAlO3 counterlayers in a superlattice. The comparison amplifies and validates a theoretical approach developed in previous papers and disentangles the electronic and lattice contributions, through an independent variation of each. In bulk NdNiO3, the correlations are not strong enough to drive a metal–insulator transition by themselves: A lattice distortion is required. Ultrathin films exhibit 2 additional electronic effects and 1 lattice-related effect. The electronic effects are quantum confinement, leading to dimensional reduction of the electronic Hamiltonian and an increase in electronic bandwidth due to counterlayer-induced bond-angle changes. We find that the confinement effect is much more important. The lattice effect is an increase in stiffness due to the cost of propagation of the lattice disproportionation into the confining material