Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B, Al, Ga, In) from first principles

Abstract

The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward this goal is the demonstration that electronic structure can be controlled by atomic composition. In compounds with partially occupied transition-metal d shells, one important aspect of the electronic structure is the relative occupancy of different d orbitals. Previous work has established that strain and quantum confinement can be used to influence orbital occupancy. In this paper we demonstrate a different modality for orbital control in transition-metal oxide heterostructures, using density-functional band calculations supplemented by a tight-binding analysis to show that the choice of nontransition-metal counterion X in transition-metal oxide heterostructures composed of alternating LaNiO3 and LaXO3 units strongly affects orbital occupancy, changing the magnitude and in some cases the sign of the orbital polarization.

References in corpus (5)

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Cited by in corpus (39)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Emergent properties hidden in plane view: Strong electronic correlations at oxide interfaces
• Orbital reflectometry
• Resonant Elastic Soft X-Ray Scattering
• Quantum confinement of Mott electrons in ultrathin LaNiO3/LaAlO3 superlattice
• Orbital control of noncollinear magnetic order in nickelate heterostructures
• Strain and composition dependence of the orbital polarization in nickelate superlattices
• Dynamical Mean Field Theory of Nickelate Superlattices
• Metal-insulator transition in a two-band model for the perovskite nickelates
• Orbital control in strained ultra-thin LaNiO${}_3$/LaAlO${}_3$ superlattices
• Modifying the Electronic Orbitals of Nickelate Heterostructures Via Structural Distortions
• Electronic structure of (LaNiO${}_3$)${}_2$/(LaAlO${}_3$)${}_N$ heterostructures grown along [111]
• Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices
• Confinement-induced metal-to-insulator transition in strained LaNiO${}_3$/LaAlO${}_3$ superlattices
• Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects
• Metal-insulator transition and orbital reconstruction in Mott quantum wells of NdNiO${}_3$
• Strain-controlled band engineering and self-doping in ultrathin LaNiO${}_3$ films
• 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
• Orbital engineering in nickelate heterostructures driven by anisotropic oxygen hybridization rather than orbital energy levels
• Octahedral Engineering of Orbital Polarizations in Charge Transfer Oxides
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Two-dimensional type-II Dirac fermions in a LaAlO3/LaNiO3/LaAlO3 quantum well
• Spin moment formation and reduced orbital polarization in LaNiO${}_3$/LaAlO${}_3$ superlattice: LDA+U study
• Control of hidden ground-state order in NdNiO${}_3$ superlattices
• Dimensionality-tuned electronic structure of nickelate superlattices explored by soft-x-ray angle resolved photoelectron spectroscopy
• Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO${}_3$ superlattices: a DFT+DMFT study
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Epitaxial Stabilization of Ultrathin Films of Rare-Earth Nickelates
• Quasiparticle self-consistent GW study of LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattice
• Electronic structure and orbital polarization of LaNiO${}_3$ with a reduced coordination and under strain: first-principles study
• Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
• Effects of reduced dimensionality, crystal field, electron-lattice coupling, and strain on the ground-state of a rare-earth nickelates monolayer
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• A comparative DMFT study of the eg-orbital Hubbard model in thin films
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
• Inversion and Tunability of Van Hove Singularities in $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, and Cs) kagome metals
• Heteroanionic Stabilization of Ni${}^{1+}$ with Nonplanar Coordination in Layered Nickelates
• Ferroelectric Control of Metal-Insulator Transition