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

In this work, theoretical calculations for GdFe1-x NixSi with x =0.4, 0.5, and 0.75 have been done in order to investigate the ferro-to-antiferromagnetic (AFM) 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 GdFe1-x NixSi with x =0.4, 0.5, and 0.75, the AFM ordering was found that confirms the presence of the ferro-to-AFM transition using our first-principles calculations for the Ni concentration x >0.25 in agreement with the results obtained earlier.