Strain Control of Electronic Phase in Rare Earth Nickelates

Abstract

We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO${}_3$. The numerical results are analyzed in terms of a Landau energy function, with octahedral rotational distortions of the perovskite structure included as a perturbation. Approximately 4% tensile or compressive strain leads to a first-order transition from an insulating structure with large amplitude breathing mode distortions of the NiO${}_6$ octahedra to a metallic state in which breathing mode distortions are absent but Jahn-Teller distortions in which two Ni-O bonds become long and the other four become short are present. Compressive strain produces uniform Jahn-Teller order with the long axis aligned perpendicular to the substrate plane while tensile strain produces a staggered Jahn-Teller order in which the long bond lies in the plane and alternates between two nearly orthogonal in-plane directions forming a checkerboard pattern. In the absence of the breathing mode distortions and octahedral rotations, the tensile strain-induced transition to the staggered Jahn-Teller state would be of second order.

10 pages, 5 figures

References in corpus (2)

• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects

Cited by in corpus (3)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Interplay between breathing mode distortion and magnetic order in rare-earth nickelates $R$NiO${}_3$ within DFT+$U$
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study