Electronic Structure and magnetism in Ir based double-perovskite Sr$_2$CeIrO$_6$

TL;DR

This study uses first-principles calculations to explore the electronic structure and magnetism of Sr$_2$CeIrO$_6$, revealing a potential J$_{eff}$=1/2 Mott state driven by strong spin-orbit coupling.

Contribution

It demonstrates how a small Coulomb interaction combined with spin-orbit coupling can induce a Mott insulating state in Ir-based double perovskites.

Findings

Strong spin-orbit coupling influences electronic and magnetic properties.

Antiferromagnetic ground state consistent with experimental data.

Identification of spin and orbital moments matching similar compounds.

Abstract

The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic properties of this system. A small value of $U$ along with SOC could open up a gap at the Fermi level, offering the possibility of novel J$_{eff}$ = 1/2 Mott quantum state. Our calculations reveal that the magnetic ground state is antiferromagnetic in agreement with the magnetization data and provide the value of spin and orbital moment for this system which is in agreement with the other isostructural Ir-based compound.