Spin moment formation and reduced orbital polarization in LaNiO${}_3$/LaAlO${}_3$ superlattice: LDA+U study

Abstract

Density functional band calculations have been performed to study LaNiO${}_3$/LaAlO${}_3$ superlattices. Motivated by recent experiments reporting the magnetic and metal-insulator phase transition as a function of LaNiO${}_3$ layer thickness, we examined the electronic structure, magnetic properties, and orbital occupation depending on the number of LaNiO${}_3$ layers. Calculations show that the magnetic phase is stabler than the nonmagnetic for finite and positive $U$ values. The orbital polarization is significantly reduced by $U$ even in the magnetic regions. The implications of the results are discussed in comparison to recent experimental and theoretical studies within the limitations of the LDA$+U$ method.

5+ pages, 5 figures

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• Nature of the 5f states in actinide metals
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Cited by in corpus (10)

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• Theory of the magnetic and metal-insulator transitions in RNiO3 bulk and layered structures
• Modifying the Electronic Orbitals of Nickelate Heterostructures Via Structural Distortions
• Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices
• Ordering and multiple phase transitions in ultra-thin nickelate superlattices
• Charge transfer, confinement, and ferromagnetism in LaMnO${}_3$/LaNiO${}_3$ (001)-superlattice
• Quasiparticle self-consistent GW study of LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattice
• Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study