Electronic structure of (LaNiO$_3$)$_2$/(LaAlO$_3$)$_N$ heterostructures grown along [111]

TL;DR

This paper investigates the electronic structure of LaNiO$_3$ bilayers in LaAlO$_3$ heterostructures grown along [111], revealing flat bands, band crossings, and potential for exotic magnetic and topological phases through theoretical modeling.

Contribution

It provides a detailed theoretical analysis combining first-principles and lattice models to predict magnetic and topological phases in LaNiO$_3$/LaAlO$_3$ heterostructures.

Findings

Identification of flat bands and band crossings in the electronic structure.

Prediction of ferromagnetic phase stability over a range of interaction parameters.

Discussion of potential orbital orders leading to Chern insulator or reconstructed phases.

Abstract

The electronic structure of a LaNiO$_3$ bilayer grown along the [111] direction and confined between insulating layers of LaAlO$_3$ is theoretically investigated using a combination of first principle calculations and effective multi-orbital lattice models. The LDA band structure is well reproduced by a tight-binding model for the Ni-$e_g$ orbitals defined on the buckled honeycomb lattice. We highlight peculiar properties of this model which include almost flat bands as well as linear and quadratic band crossing points. The effect of local correlations is discussed within the LDA$+U$ scheme and within the Hartree-Fock approximation for interacting multi-orbital lattice models. Over a wide range of interaction parameters we find that a ferromagnetic phase is energetically favored. We discuss the possibility of additional orbital order which could stabilize a spontaneous Chern insulator with chiral edge modes or a staggered orbital phase with a $\sqrt{3}\times\sqrt{3}$ reconstruction of the unit cell. By studying an interacting nickel-oxygen lattice model we find that the stability of these orbitally ordered phases also depends on the value of the charge-transfer energy. Controlling the charge-transfer energy might therefore be an important step towards engineering exotic electronic phases in certain classes of oxide heterostructures.