Ferromagnetism in Cr-doped GaN: A First Principles Calculation

TL;DR

This study uses first principles calculations to demonstrate that Cr-doped GaN exhibits ferromagnetism and half-metallicity, making it promising for spintronics, regardless of the host being a crystal or cluster.

Contribution

It provides the first detailed computational evidence of ferromagnetism in Cr-doped GaN across different structures using density functional theory.

Findings

Cr-doped GaN shows ferromagnetic coupling in both clusters and crystals.

Cr-doped GaN exhibits half-metallic behavior.

Room temperature Curie point suggests potential for spintronics.

Abstract

Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped clusters and crystals are obtained from density functional theory based molecular orbital theory and linearized muffin tin orbital tight binding supercell band structure method respectively. The calculated half metallic behavior of Cr-doped GaN crystal combined with the observed room temperature Curie point make it an ideal candidate for spintronics applications.