Abstract
We report experimental and computational studies on Al impurity induced magnetic instabilities in CeFe2. The work is based on the reported first order magneto-structural phase transition in Ce(Fe1-xAlx)2, with 0.02 ≤ x ≤ 0.08, below 90 K. We performed first-principles calculations of electronic and magnetic properties of Ce(Fe1-xAlx)2 for x = 0.031 and 0.25. A concentration dependence of Fe and Ce moments is observed, while the Al impurity does not carry any appreciable moment in either case. We investigated spin-polarised partial density of states of Ce(Fe1-xAlx)2 and their various hybridizations in order to find an answer for an antiferromagnetic kind of order at low temperatures.
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