Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6

TL;DR

This study uses first-principles calculations to reveal how electron correlation and spin-orbit coupling jointly influence the insulating and magnetic properties of Ba2NaOsO6, explaining its lack of orbital order and weak magnetism.

Contribution

It demonstrates the cooperative effect of electron correlation and spin-orbit coupling on the electronic and magnetic behavior of Ba2NaOsO6, a novel insight into its properties.

Findings

Insulating behavior arises from electron correlation and spin-orbit coupling.

Absence of orbital ordering in Ba2NaOsO6.

Presence of small magnetic moment and weak magnetic anisotropy.

Abstract

The electronic and magnetic properties of the cubic double perovskite Ba2NaOsO6 were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion at an octahedral crystal field. The insulating behavior of Ba2NaOsO6 was shown to originate from a cooperative effect of electron correlation and spin-orbit coupling. This cooperative effect is responsible not only for the absence of orbital ordering in Ba2 NaOsO6 but also for a small magnetic moment and a weak magnetic anisotropy in Ba2NaOsO6.