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

TL;DR

This study uses LDA+U calculations to explore how LaNiO$_3$/LaAlO$_3$ superlattices' electronic and magnetic properties change with layer thickness, revealing magnetic stability and reduced orbital polarization.

Contribution

It provides new insights into the magnetic and orbital behavior of LaNiO$_3$/LaAlO$_3$ superlattices as a function of layer thickness using LDA+U calculations.

Findings

Magnetic phase is more stable than nonmagnetic for positive U values.

Orbital polarization is significantly reduced by U even in magnetic regions.

Results align with recent experimental and theoretical studies within LDA+U limitations.

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.