Confinement-induced metal-to-insulator transition in strained LaNiO${}_3$/LaAlO${}_3$ superlattices

Abstract

Using density functional theory calculations including a Hubbard $U$ term we explore the effect of strain and confinement on the electronic ground state of superlattices containing the band insulator LaAlO${}_3$ and the correlated metal LaNiO${}_3$. Besides a suppression of holes at the apical oxygen, a central feature is the asymmetric response to strain in single unit cell superlattices: For tensile strain a band gap opens due to charge disproportionation at the Ni sites with two distinct magnetic moments of 1.45${\mu }_{\mathrm{B}}$ and 0.71${\mu }_{\mathrm{B}}$. Under compressive stain, charge disproportionation is nearly quenched and the band gap collapses due to overlap of $d_{3z^2-r^2}$ bands through a semimetallic state. This asymmetry in the electronic behavior is associated with the difference in octahedral distortions and rotations under tensile and compressive strain. The ligand hole density and the metallic state are quickly restored with increasing thickness of the (LaAlO${}_3$)${}_n$/(LaNiO${}_3$)${}_n$ superlattice from $n=1$ to $n=3$.

arXiv comment7 pages, 10 Figures

References in corpus (16)

• 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
• Quantifying octahedral rotations in strained perovskite oxide films
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Orbital reflectometry
• Asymmetric orbital-lattice interactions in ultra-thin correlated oxide films
• Role of magnetic and orbital ordering at the metal-insulator transition in NdNiO3
• Quantum confinement of Mott electrons in ultrathin LaNiO3/LaAlO3 superlattice
• Control of octahedral rotations in (LaNiO${}_3$)${}_n$/(SrMnO${}_3$)${}_m$ superlattices
• Bulk magnetic order in a two dimensional Ni1+/Ni2+ (d9/d8) nickelate, isoelectronic with superconducting cuprates
• Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials
• Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B, Al, Ga, In) from first principles
• Structural phases of strained LaAlO3 driven by octahedral tilt instabilities
• Onset of metallic behavior in strained (LaNiO3)n/(SrMnO3)2 superlattices
• Quantum Confinement Induced Molecular Mott Insulating State in La${}_4$Ni${}_3$O${}_8$

Cited by in corpus (34)

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• Formal Valence, $d$ Occupation, and Charge-Order Transitions
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• Charge transfer, confinement, and ferromagnetism in LaMnO${}_3$/LaNiO${}_3$ (001)-superlattice
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Competition of defect ordering and site disproportionation in strained LaCoO${}_3$ on SrTiO${}_3$(001)
• Spin moment formation and reduced orbital polarization in LaNiO${}_3$/LaAlO${}_3$ superlattice: LDA+U study
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• Confinement-driven electronic and topological phases in corundum-derived $3d$-oxide honeycomb lattices
• Electronic and magnetic structures of hole doped trilayer La(4-x)Sr(x)Ni3O8 from first principles calculations
• Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
• Depth-Resolved Composition and Electronic Structure of Buried Layers and Interfaces in a LaNiO${}_3$/SrTiO${}_3$ Superlattice from Soft- and Hard- X-ray Standing-Wave Angle-Resolved Photoemission
• Electronic structure of a graphene-like artificial crystal of $NdNi{O}_3$
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• Interaction-driven spin-orbit effects and Chern insulating phases in corundum-based $4d$ and $5d$ oxide honeycomb lattices