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The application of modern layer-by-layer growth techniques totransition-metal oxide materials raises the possibility of creating new classesof materials with rationally designed correlated electron properties. Animportant step toward this goal is the demonstration that electronic structurecan be controlled by atomic composition. In compounds with partially occupiedtransition-metal d shells, one important aspect of the electronic structure isthe relative occupancy of different d orbitals. Previous work has establishedthat strain and quantum confinement can be used to influence orbital occupancy.In this paper we demonstrate a different modality for orbital control intransition-metal oxide heterostructures, using density-functional bandcalculations supplemented by a tight-binding analysis to show that the choiceof nontransition-metal counterion X in transition-metal oxide heterostructurescomposed of alternating LaNiO3 and LaXO3 units strongly affects orbitaloccupancy, changing the magnitude and in some cases the sign of the orbitalpolarization.

Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B, Al, Ga, In) from first principles