Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8155081 | Journal of Magnetism and Magnetic Materials | 2016 | 20 Pages |
Abstract
Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe2XAl (X=Cr, Mn, Ni) compounds in both the Hg2CuTi and Cu2MnAl-type structures were studied by the full-potential linearized augmented plane waves (FP-LAPW) method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) where the results show that the Cu2MnAl-type structure is energetically more stable than the Hg2CuTi-type structure for the Fe2CrAl and Fe2MnAl compounds at the equilibrium volume. The full Heusler compounds Fe2XAl (X=Cr, Mn) are half-metallic in the Cu2MnAl-type structure. Fe2NiAl has a metallic character in both CuHg2Ti and AlCu2Mn-type structures. The total magnetic moments of the Fe2CrAl and Fe2MnAl compounds are 1.0 and 2.0 μB, respectively, which are in agreement with the Slater-Pauling rule Mtot=Ztotâ 24.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
F. Dahmane, Y. Mogulkoc, B. Doumi, A. Tadjer, R. Khenata, S. Bin Omran, D.P. Rai, G. Murtaza, Dinesh Varshney,