Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices

Abstract

A set of broken symmetry two-dimensional ground states are predicted in (111)-oriented (LaNiO${}_3$)${}_N$/(LaAlO${}_3$)${}_M$ ($N$/$M$) superlattices, based on density functional theory (DFT) calculations including a Hubbard $U$ term. An unanticipated Jahn-Teller distortion with $d_{z^2}$ orbital polarization and a FM Mott insulating (and multiferroic) phase emerges in the double perovskite (1/1), that shows strong susceptibility to strain-controlled orbital engineering. The LaNiO${}_3$ bilayer with graphene topology has a switchable multiferroic (ferromagnetic (FM) and ferroelectric) insulating ground state with inequivalent Ni sites. Beyond $N=3$ the confined LaNiO${}_3$ slab undergoes a metal-to-insulator transition through a half-semimetallic phase with conduction originating from the interfaces. Antiferromagnetic arrangements allow combining motifs of the bilayer and single trigonal layer band structures in designed artificial mixed phases.

arXiv commentPhysical Review B: Rapid Communications (in press)

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• Transition-Metal Oxide (111) bilayers
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• Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice BaFe2(PO4)2
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• Polar compensation at the surface of SrTiO3 (111)
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• First-principles Study of Structural and Electronic Properties of Mn-doped Cu2NiXY4 (X=Sn, Ge, Si; Y=S, Se) Chalcogenide Semiconductors