Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice

Abstract

Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO${}_3$/SrTiO${}_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that the electronic and structural properties change in a systematic way that the orbital polarization ({\it i.e.} relative occupation of two Ni-$e_g$ orbitals) is reduced and the Ni to apical oxygen distance enlarged as the number of doped electrons increases. Also, the rotation angles of the NiO${}_6$/TiO${}_6$ octahedra strongly and systematically depend on the doping so that the angle $\gamma$ gradually decreases whereas the $\alpha$ and $\beta$ increase as a function of electron doping. Further analysis shows that the electron (hole) doping can play a similar role with the compressive (tensile) strain for the octahedral rotations. Our results not only suggest a possible way to control the orbital and structural property by means of charge doping, but also provide useful information to understand the experiments under various doping situations such as oxygen vacancy.

12 pages, 12 figures

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Cited by in corpus (9)

• Nature of the metal-insulator transition in few-unit-cell-thick LaNiO3 films
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• 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
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Fermi level density of states modulation without charge transfer in nickelate superlattices