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

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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.