Evidence of Kinetic Energy Driven Antiferromagnetism in Double Perovskites : A First-principles Study

TL;DR

This study uses first-principles calculations to demonstrate that La doping in Sr2FeMoO6 stabilizes a kinetic energy driven antiferromagnetic phase, confirming previous theoretical models.

Contribution

It provides the first-principles evidence for kinetic energy driven antiferromagnetism in La-doped double perovskites, linking electronic structure to magnetic phase stabilization.

Findings

La doping stabilizes antiferromagnetic phase

First-principles calculations confirm previous models

Kinetic energy plays a key role in magnetic ordering

Abstract

Using first principles density functional calculations, together with exact diagonalization of Fe-Mo Hamiltonian constructed in a first principles Wannier function basis, we studied the electronic structure of La doped double perovskite compound Sr$_2$FeMoO$_6$. Our calculation show stabilization of kinetic energy driven antiferromagnetic phase for La rich compounds, in agreement with the results obtained on the basis of previous model calculations.