Constraints on the two-dimensional pseudo-spin 1/2 Mott insulator description of Sr${}_2$IrO${}_4$

Abstract

Sr${}_2$IrO${}_4$ has often been described via a simple, one-band pseudo-spin 1/2 model, subject to electron-electron interactions, on a square lattice, fostering analogies with cuprate superconductors, believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudo-spin 1/2 model fails to capture the full complexity of the system. We show instead that a realistic multi-band Hubbard Hamiltonian, accounting for the full correlated $t_{2g}$ manifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions, and yields quantitative agreement with experiments. Our analysis establishes that the $j_{3/2}$ states make up a substantial percentage of the low energy spectral weight, i.e. approximately 74% as determined from the integration of the $j$-resolved spectral function in the $0$ to $-1.64$ eV energy range. The results in our work are not only of relevance to iridium based materials, but more generally to the study of multi-orbital materials with closely spaced energy scales.

10 pages, 8 figures

References in corpus (8)

• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
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Cited by in corpus (1)

• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition