Electronic structure and orbital polarization of LaNiO${}_3$ with a reduced coordination and under strain: first-principles study

Abstract

First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO${}_3$ with a reduced coordination and under strain. From the slab calculation to simulate [001] surface, it is found that $d_{3z^2-r^2}$ orbital occupation is significantly enhanced relative to $d_{x^2-y^2}$ 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.

Phys. Rev. B (in press)

References in corpus (4)

• Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices
• Quantum confinement of Mott electrons in ultrathin LaNiO3/LaAlO3 superlattice
• Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B, Al, Ga, In) from first principles
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• Metal-insulator transition and orbital reconstruction in Mott quantum wells of NdNiO${}_3$
• Spin moment formation and reduced orbital polarization in LaNiO${}_3$/LaAlO${}_3$ superlattice: LDA+U study
• Epitaxial Stabilization of Ultrathin Films of Rare-Earth Nickelates