Theoretical Investigations of the Structural, Magnetic and Electronic Properties of F2-xMnGe:Cux Alloy

Abstract

The paper presents results of theoretical investigations on the structural, magnetic and electronic properties of Fe2-xMnGe:Cux Heusler alloy focusing on the role of iron-copper substitution effects on selected parameters. The calculations were performed on the basis of the density functional theory approach using the plane-wave basis set. The substitution of [Ar]4s1 3d10 copper in place of [Ar]4s2 3d6 iron site was investigated.Among the many interesting properties exhibited by those alloys such as shape memory effect, half-metallicity, magnetoresistance etc. they also demonstrate significant sensitivity to various doping affecting their magnetic characteristics such as magnetic ordering or total magnetic moment, often demonstrating the Slater-Pauling behavior. The Cu substitution caused break of half-metallic character at the same time resulted in increase of magnetization.

The Magnetic, Structural and Electronic Properties of Novel Y2FeSi Full-Heusler Alloy

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