Ab-initio study of the electronic structure and magnetic properties of Ce$_2$Fe$_{17}$

TL;DR

This study uses first-principles calculations and spin dynamics simulations to accurately determine the magnetic properties and temperature-dependent magnetic states of Ce$_2$Fe$_{17}$, resolving discrepancies in previous theoretical models.

Contribution

It demonstrates that Local Density Approximation accurately reproduces the magnetic moment of Ce$_2$Fe$_{17}$, and captures its temperature-driven magnetic state changes, including helical structures.

Findings

LDA reproduces experimental magnetic moments accurately.

GGA functionals overestimate magnetic moments.

Spin dynamics simulations replicate temperature-dependent magnetic states.

Abstract

The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering temperature ranging within a hundred Kelvin. The existing theoretical investigations overestimate the experimental total magnetic moment of Ce$_2$Fe$_{17}$ by 20-40 % and predict a ferromagnetic ground state. By means of first-principle electronic structure calculations, we show that the total magnetic moment of Ce$_2$Fe$_{17}$ can be reproduced within the Local Density Approximation while functionals based on the Generalized Gradient Approximation fail. Atomistic spin dynamics simulations are shown to capture the change in the magnetic state of Ce$_2$Fe$_{17}$ with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.