Structural, Electronic, Magnetic, and Mechanical Properties of Ru2CrAl Full Heusler with the 3d Transition Metal Elements: DFT Calculation

Abstract

Using the density functional theory (DFT) based on full-potential linearized augmented plane wave (FP-LAPW) method, we computed the structural, electronic, and elastic properties of Ru2CrAl Heusler alloy, with L21 cubic structure. We calculated the lattice constants, partial, and total spin magnetic moments within the general gradient approximation method (GGA) and GGA+U (U: Hubbard parameter). Moreover, we applied the modified Becke–Johnson approximation (mBj) to study the electronic characteristics. The calculated densities of states (DOS) of this alloy show a semi-metallic behavior with a real gap at Fermi level (EF) by the GGA and the mBj approximations, whereas where using the GGA+U approach, the Ru2CrAl exhibit a near half metallic with an indirect pseudogap. We also calculated the mechanical properties using the Charpin model integrated in the Wien2k software. We note that this compound is mechanically stable. The obtained results indicate that this ternary alloy is attractive candidate in spintronic sector.