An experimental and Ab-initio study of Electronic and Magnetic properties of FeGa3

TL;DR

This study combines experiments and ab-initio calculations to clarify the electronic and magnetic properties of FeGa3, revealing it is inherently diamagnetic and that observed magnetic moments are due to defects, not intrinsic properties.

Contribution

It provides a comprehensive analysis showing that FeGa3's magnetic moments are defect-induced, challenging previous reports of intrinsic magnetism, and clarifies the role of Coulomb interactions.

Findings

FeGa3 is inherently diamagnetic.

Magnetic moments arise from defects, not intrinsic properties.

Coulomb repulsion does not influence FeGa3's electronic/magnetic behavior.

Abstract

Electronic structure of FeGa3 has been studied using experiments and ab-initio calculations. Magnetization measurements show that FeGa3 is inherently diamagnetic in nature. Our studies indicate that the previously reported magnetic moment on the Fe atoms in FeGa3 is not an intrinsic property of FeGa3, but is primarily due to the presence of disorder, defects, grain boundaries etc that break the symmetry about the Fe dimers. Analysis of the results obtained from magnetic measurements, photoelectron spectroscopy, Fe K-edge X-ray absorption near edge spectroscopy and ab-initio calculations clearly indicates that, the effects of on-site Coulomb repulsion between the Fe 3d electrons do not play any role in determining the electronic and magnetic properties of FeGa3. Detailed analysis of results of single crystal and poycrystalline FeGa3, helps to resolve the discrepancy in the electronic and magnetic properties in FeGa3 existing in the literature, consistently.