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 (1)

• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices

Cited by in corpus (14)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Emergent properties hidden in plane view: Strong electronic correlations at oxide interfaces
• Resonant Elastic Soft X-Ray Scattering
• 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
• Strain-controlled band engineering and self-doping in ultrathin LaNiO${}_3$ films
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• 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
• 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