Ab-initio study of the electronic structure and magnetic properties of CeFe
arXiv:2201.11573 · doi:10.1016/j.jallcom.2021.161521
Abstract
The CeFe 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 CeFe 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 CeFe 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 CeFe with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.