Non-collinear vs collinear description of the Ir-based one-$t_{2g}$ -hole perovskite-related compounds: SrIrO${}_3$ and Sr${}_2$IrO${}_4$

Abstract

We present an analysis of the electronic structure of perovskite-related iridates, 5d electron compounds where a subtle interplay between spin-orbit coupling, tetragonal distortions and electron correlations determines the electronic structure properties. We suggest via electronic structure calculations that a non-collinear calculation is required to obtain solutions close to the usually quoted $j_{eff}$ = 1/2 state to describe the $t_{2g}$ hole in the $I{r}^{4+}:d^5$ cation, while a collinear calculation yields a different solution, the hole is in a simpler xz/yz complex combination with a smaller $L_z/S_z$ ratio. We describe what the implications of this are in terms of the electronic structure; surprisingly, both solutions barely differ in terms of their band structure, and are similar to the one obtained by a tight binding model involving $t_{2g}$ orbitals with mean field interactions. We also analyze how the electronic structure and magnetism evolve with strain, with the spin-orbit coupling strength and with the on-site Coulomb repulsion, suggest the way the band structure gets modified and draw some comparisons with available experimental observations.

10 pages 10 figures

References in corpus (5)

• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Observation of a $d$-wave gap in electron-doped Sr${}_2$IrO${}_4$
• The magnetic and crystal structures of Sr2IrO4: A neutron diffraction study
• Collapse of the Mott gap and emergence of a nodal liquid in lightly doped Sr${}_2$IrO${}_4$
• Magnetic couplings, optical spectra, and spin-orbit exciton in 5d electron Mott insulator Sr2IrO4

Cited by in corpus (6)

• Dimensionality-strain phase diagram of strontium iridates
• First-order structural transition and pressure-induced lattice/phonon anomalies in Sr${}_2$IrO${}_4$
• Substrate-tuning of correlated spin-orbit oxides
• Magnetic properties of bilayer Sr${}_3$Ir${}_2$O${}_7$: role of epitaxial strain and oxygen vacancies
• Electronic structure and optical properties of Sr${}_2$IrO${}_4$ under epitaxial strain
• Anisotropic Lattice Compression and Pressure-Induced Electronic Phase Transitions in Sr${}_2$IrO${}_4$