Microscopic Study of Electronic and Magnetic Properties for Ir Oxide

TL;DR

This study uses advanced computational methods to explore the electronic and magnetic properties of a novel spin-orbit-induced Mott insulator in iridium oxides, connecting theoretical models with experimental observations.

Contribution

It introduces a local Kramer's doublet to characterize the ground state and demonstrates the smooth connection between $J_{eff}=1/2$ and $S=1/2$ Mott insulators in iridates.

Findings

The $J_{eff}=1/2$ Mott insulator is smoothly connected to the $S=1/2$ Mott insulator.

The Kramer's doublet effectively characterizes the ground state and excitations.

Results align with experimental data on Sr$_2$IrO$_4$.

Abstract

The exact diagonalization and the variational cluster approximation (VCA) are used to study the nature of a novel Mott insulator induced by a strong spin-orbit coupling for a two-dimensional three-band Hubbard model consisting of the $t_{2g}$ manifold of $5d$ orbitals. To characterize the ground state, we introduce a local Kramer's doublet which can represent a state with effective angular momentum $J_{\rm eff}=|{\bm S}-{\bm L}|=1/2$ as well as spin $S=1/2$. Our systematic study of the pseudo-spin structure factor defined by the Kramer's doublet shows that the $J_{\rm eff}=1/2$ Mott insulator is smoothly connected to the $S=1/2$ Mott insulator. Using the Kramer's doublet as a variational state for the VCA, we examine the one-particle excitations for the Mott insulating phase. These results are compared with recent experiments on Sr$_2$IrO$_4$.