Structural, electronic and magnetic properties of Fe2-based full Heusler alloys: A first principle study

Using the first-principles density functional calculations, the structural, electronic and magnetic properties of the Fe(2)XAI (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 Fe(2)XAI (X=Cr, Mn) are half-metallic in the Cu2MnAl-type structure. Fe2NiAl has a metallic character in both CuHg2Ti and AICu(2)Mn-type structures. The total magnetic moments of the Fe2CrAl and Fe2MnAl compounds are 1.0 and 2.0 mu B, respectively, which are in agreement with the Slater-Pauling rule M-tot = Z(tot) - 24. (C) 2016 Elsevier B.V. All rights reserved.