The effect of Sn substitution on the Al sites in full Heusler compound Fe2VAl
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A first-principles method has been employed to determine the electronic, magnetic and structural characteristics of the full-Heusler alloys Fe2VAl with Sn doping. All the calculations were performed by using a computational code based on full-potential linearized augmented plane wave method called WIEN2k. The electron exchange–correlation is treated by the generalized gradient approximation within a scheme developed by Perdew, Burke and Ernzerhof (PBE-GGA). The electronic band structures of Fe2VAl1−xSnx (x = 0, 0.25, 0.50, 0.75) compounds show that the majority-spin (spin-up) exhibits a metallic characteristic, whereas the minority-spin (spin-dn) have an energy band gap. Our calculations predict that Fe2VAl1−xSnx compounds are half-metallic ferromagnets with an integer value of magnetic moment, 0, 1, 2, and 3 μB, respectively. Our findings suggest that these materials are potential candidates for manufacturing spintronic devices.
KeywordsHeusler alloys Half-metallicity Magnetic moment First principle calculations
PACS Nos.71.15.Mb 71.20.−b 75.90. +w
For the authors “R.K and S.B.O” this project was funded by the National Plan for Science, Technology and Innovation (MAARIFAH) King Abdulaziz City for Science and Technology, Kingdom of Saudi Arabia, Award Number: 11-NAN1465-02.
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