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 noncollinear calculation is required to obtain solutions close to the usually quoted jeff=1/2 state to describe the t2g hole in the Ir4+:d5 cation; while a collinear calculation yields a different solution, the hole is in a simpler xz/yz complex combination with a smaller Lz/Sz 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 t2g orbitals with mean field interactions. We also analyze how the electronic structure and magnetism evolve with strain, spin-orbit coupling strength and on-site Coulomb repulsion; we suggest the way the band structure gets modified and draw some comparisons with available experimental observations.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 30 Oct 2015|
|MoE publication type||A1 Journal article-refereed|