Appearance of half-metallicity and study of the electronic, elastics and thermodynamics properties in the Full-Heusler alloys
DOI:
https://doi.org/10.31349/RevMexFis.72.041003Keywords:
Heusler alloy; half-metallic; thermodynamic properties; FP-LAPWAbstract
This study investigates the full-Heusler (FH) ferromagnetic compound, Ir2MnZ (Z=Sn, Si) half-metallic (HM) characteristics through first-principal calculations within the density functional theory (DFT) framework. Utilizing spin-polarized calculations and employing the full-potential linearized augmented plane-wave (FP-LAPW) method, with the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson (mBJ) potential. Both ferromagnetic (FM) and non-magnetic (NM) phases of Cu2MnAl-type and Hg2CuTi-type structures were analyzed. The results indicate that the FM phase in the Cu2MnAl-type structure is the most stable for both alloys. Electronic analysis reveals half-metallic ferromagnetism with integer magnetic moments of 5.0μB. Mechanical parameters such as bulk modulus, shear modulus, and Poisson’s ratio confirm the mechanical stability of both alloys. The half-metallic bandgaps are calculated as 0.644 eV for Ir2MnSi and 0.23 eV for Ir2MnSn. Thermodynamic properties, including heat capacity and Debye temperature, were evaluated using the quasi-harmonic Debye model, offering insights into the thermal stability of Ir2MnZ. The robust HM characteristics of these compounds make them interesting candidates for spintronic devices
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