Electronic structure and orbital polarization of LaNiO3 with a reduced coordination and under strain: A first-principles study

Abstract

First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO3 with a reduced coordination and under strain. From the slab calculation to simulate the [001] surface, it is found that d(3z2-r2) orbital occupation is significantly enhanced relative to d(x2-y2) occupation, owing to the reduced coordination along the perpendicular direction to the sample plane. Furthermore, the sign of the orbital polarization does not change under external strain. The results are discussed in comparison to the bulk and heterostructure cases, which sheds new light on the understanding of the available experimental data.