Finite-temperature phase diagram of (111) nickelate bilayers

Abstract

We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO${}_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO${}_3$. DFT+$U$ optimizations yield two stable solutions: a uniform structure with equivalent NiO${}_6$ octahedra, as well as a bond-disproportionated (BD) structure featuring a breathing distortion. For both structures, we construct the low-energy models describing the Ni $e_g$ states by means of Wannier projections supplemented by the Kanamori interaction, and solve them by DMFT. Using the continuous-time quantum Monte Carlo algorithm in the hybridization expansion, we study the temperature range between 145 and 450 K. For the uniform and the BD structure, we find similar phase diagrams that comprise four phases: a ferromagnetic metal (FM), a paramagnetic metal (PM), an antiferro-orbitally-ordered insulator (AOI), as well as a paramagnetic insulator (PI). By calculating momentum-resolved spectral functions on a torus and a cylinder, we demonstrate that the FM phase is not a Dirac metal, while both insulating phases are topologically trivial. By a comparison with available experimental data and model DMFT studies for the two-orbital Hubbard model, we suggest that LNO bilayers are in the AOI phase at room temperature.

11 pages, 7 figures

References in corpus (16)

• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• Ground state oxygen holes and the metal-insulator transition in the negative charge transfer rare-earth nickelates
• Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO${}_3$
• w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
• Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Oxide Heterostructures for Efficient Solar Cells
• Local magnetic moments in iron and nickel at ambient and Earth's core conditions
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Electronic structure of (LaNiO${}_3$)${}_2$/(LaAlO${}_3$)${}_N$ heterostructures grown along [111]
• Confinement-driven transitions between topological and Mott phases in (LaNiO3)${}_N$/(LaAlO3)${}_M$(111) superlattices
• Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
• Interplay between breathing mode distortion and magnetic order in rare-earth nickelates $R$NiO${}_3$ within DFT+$U$
• Orbital Order, Metal Insulator Transition, and Magnetoresistance-Effect in the two-orbital Hubbard model
• State- and superstate-sampling in hybridization-expansion continuous-time quantum Monte Carlo
• Towards Mott design by $\delta$-doping of strongly correlated titanates

Cited by in corpus (6)

• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO${}_3$
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Electronic and Magnetic State of LaMnO${}_3$ Epitaxially Strained on SrTiO${}_3$: Effect of Local Correlation and Non-local Exchange
• Control of the metal-insulator transition in NdNiO${}_3$ thin films through the interplay between structural and electronic properties
• Energy Landscape analysis of metal-insulator transitions: theory and application to Ca${}_2$RuO${}_4$, $R$NiO${}_3$ and their heterostructures