Ab Initio Exchange Interactions and Magnetic Properties of Intermetallic Compound Gd(2)Fe(17-x)Ga(x)

TL;DR

This study uses ab initio calculations to analyze exchange interactions and magnetic properties of Gd(2)Fe(17-x)Ga(x) intermetallics, aiming to understand and predict Curie temperature enhancements through Ga substitution.

Contribution

It provides the first ab initio calculation of exchange interactions and Curie temperatures for Gd(2)Fe(17-x)Ga(x), linking electronic structure to magnetic properties.

Findings

Calculated exchange parameters match experimental Curie temperatures.

Total magnetic moments from LSDA agree with experiments.

Ga substitution increases Curie temperature as observed experimentally.

Abstract

Intermetallic compounds R2Fe17 are perspective for applications as permanent magnets. Technologically these systems must have Curie temperature Tc much higher than room temperature and preferably have easy axis anisotropy. At the moment highest Tc among stoichiometric R2Fe17 materials is 476 K, which is not high enough. There are two possibilities to increase Tc: substitution of Fe ions with non-magnetic elements or introduction of light elements into interstitial positions. In this work we have focused our attention on substitution scenario of Curie temperature rising observed experimentally in Gd(2)Fe(17-x)Ga(x) (x=0,3,6) compounds. In the framework of the LSDA approach electronic structure and magnetic properties of the compounds were calculated. Ab initio exchange interaction parameters within the Fe sublattice for all nearest Fe ions were obtained. Employing the theoretical values of exchange parameters Curie temperatures Tc of Gd(2)Fe(17-x)Ga(x) within mean-field theory were estimated. Obtained values of Tc agree well with experiment. Also LSDA computed values of total magnetic moment coincide with experimental ones.