Abstract
A series of Fe2V1-xRuxSi (x = 0.25, 0.5, 0.75, 1) Heusler alloys was synthesized and the atomic ordering, electronic structure and magnetic properties of them were investigated theoretically and experimentally. When substituting for V, the Ru atom shows a strong tendency to occupy the C site and drives Fe to the B site, which was confirmed by both structural optimization and XRD measurement. This preferable occupation is related to the enhanced bonding character when Ru entering C site and becoming the nearest neighbor of Si. This knowledge is useful for understanding the site preference of transition metal atoms in Heusler alloys. Ru-doping can stabilize the ferromagnetic state in Fe2V1-xRuxSi effectively. Both the Curie temperature TC and saturation magnetization Ms increase monotonously with Ru-doping. The increase of Ms mainly comes from the partial spin moment of Fe, which gets large rapidly with expanding lattice after Ru-doping. The doping of Ru tends to close the minority pseudogap at EF, so the DOS structure indicates a normal ferromagnetic metal character in Fe2V1-xRuxSi.
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