First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa

• Published in: Indian journal of physics Vol. 94; no. 6; pp. 767 - 777
• Main Authors: Ayad, M., Belkharroubi, F., Boufadi, F. Z., Khorsi, M., Zoubir, M. K., Ameri, M., Ameri, I., Al-Douri, Y., Bidai, K., Bensaid, D.
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.06.2020; Springer Nature B.V
• Subjects: Astrophysics and Astroparticles; Density functional theory; Electronic properties; Ferrimagnetism; First principles; Free energy; Heat of formation; Heusler alloys; Magnetic moments; Magnetic properties; Mathematical analysis; Original Paper; Physics; Physics and Astronomy; Plane waves; Polarization (spin alignment); Thermodynamic properties; Transition metals; 78.40.Kc; Magnetic; 63.20.dk; 88.05.De; First-principles; 75.50.Ee; Full-Heusler alloy; Thermodynamic
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-019-01518-3

The structural, elastic, electronic, magnetic and thermodynamic properties of Co 2 TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co 2 TaGa full-Heusler in CuHg 2 Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co 2 TaGa is −1.516 eV that can be synthesized experimentally. The electronic properties of 3 d transition metal-based full-Heusler compound Co 2 TaGa are calculated within Perdew–Burke–Ernzerhof generalized gradient approximation. Co 2 TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 μ B , which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater–Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt − 18.