Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects

Abstract

Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in LaNiO${}_3$ films. Using combined electronic structure and dynamical mean-field theory methods we take into account both structural distortions and electron correlations and discuss their relative influence. We confirm that Hund's rule coupling tends to decrease the polarization and point out that this applies to both the $d^8\underline{L}$ and $d^7$ local configurations of the Ni ions. Our calculations are in good agreement with recent experiments, which revealed sizable orbital polarization under tensile strain. We discuss why full orbital polarization is hard to achieve in this specific system and emphasize the general limitations that must be overcome to achieve this goal.

13 pages, 13 figures

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• Continuous-time Monte Carlo methods for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
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• 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
• Effect of Crystal-Field Splitting and Inter-Band Hybridization on the Metal-Insulator Transitions of Strongly Correlated Systems
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Cited by in corpus (6)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Tailoring the electronic transitions of NdNiO_3 films through (111)_pc oriented interfaces
• Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$
• Strain Control of Electronic Phase in Rare Earth Nickelates
• Metal-insulator-metal transition in NdNiO3 films capped by CoFe2O4
• Electronic structure of buried LaNiO3 layers in (111)-oriented LaNiO3/LaMnO3 superlattices probed by soft x-ray ARPES