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.

arXiv comment10 pages, 5 figures

References in corpus (15)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Dimensionality Control of Electronic Phase Transitions in Nickel-Oxide Superlattices
• Metal-insulator transition in ultrathin LaNiO3 films
• Site-selective Mott transition in rare earth nickelates
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Charge disproportionation without charge transfer in the rare-earth nickelates as a possible mechanism for the metal-insulator transition
• Orbital reflectometry
• Spin and charge ordering in self-doped Mott insulators
• Asymmetric orbital-lattice interactions in ultra-thin correlated oxide films
• Strain and composition dependence of the orbital polarization in nickelate superlattices
• Dynamical Mean Field Theory of Nickelate Superlattices
• Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
• Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects
• Optical probe of strong correlations in LaNiO${}_3$ thin films

Cited by in corpus (13)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Reconciling the ionic and covalent pictures in rare-earth nickelates
• Interplay between breathing mode distortion and magnetic order in rare-earth nickelates $R$NiO${}_3$ within DFT+$U$
• Quantifying electronic correlation strength in a complex oxide: a combined DMFT and ARPES study of LaNiO${}_3$
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Key role of lattice symmetry in the metal-insulator transition of NdNiO3 films
• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• From Charge to Orbital Ordered Metal-Insulator Transition in Alkaline-Earth Ferrites
• Epitaxial strain modulated electronic properties of interface controlled nickelate superlattice
• Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO${}_3$ superlattices: a DFT+DMFT study
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Redox reaction enhanced Schottky contact at a \LNO{}(001)/Al interface