First-Principles Study of a Ferro-to-Antiferromagnetic Transition in the Gd(Fe,Ni)Si Intermetallics

In this work, theoretical calculations for GdFe _1-x Ni _x Si with x = 0.4, 0.5 and 0.75 have been done in order to investigate the ferro-to-antiferromagnetic transition proposed for this series from both experimental and theoretical results for x = 0–0.3 and the larger values of x. The magnetic properties were calculated within the DFT+U method. For the nickel doped compounds GdFe _1-x Ni _x Si with x = 0.4, 0.5 and 0.75, the antiferromagnetic ordering was found that confirms the presence of the ferro-to-antiferromagnetic transition using our first-principles calculations for the Ni concentration x > 0.25 in agreement with the results obtained earlier.