Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17

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 hundred Kelvin. existing theoretical investigations overestimate the experimental total magnetic moment of 20-40 % and predict ground state. By means first-principle electronic structure calculations, we show that can be reproduced Local Density Approximation while functionals based on Generalized Gradient fail. Atomistic spin dynamics simulations are shown to capture change in temperature, closely replicate helical appears some investigations.