First-principles calculations to investigate electronic, magnetic and half-metallic ferromagnetic properties of full-Heusler Mn2OsSn

• Main Authors: Belkharroubi, Fadila, Bourdim, Mokhtar, Maizia, Ahmed, Belmiloud, Nawal, Khelfaoui, Friha, Smahi, Zakaria, Boudia, Keltouma, Benchehima, Miloud, Azzi, Saliha, Ameri, Mohamed, Al-Douri, Yarub, Abu Odeh, Ali
• Format: Article
• Published: Taylor & Francis 2023
• Subjects: QC Physics
• Online Access: http://eprints.um.edu.my/38573/
• Institution: Universiti Malaya

The structural, electrical, magnetic, and elastic characteristics of the Mn2OsSn full-Heusler compound have all been studied using the full potential linearised augmented plane (FP-LAPW) method. The study's exchange and correlation potentials are calculated using the generalised gradient approach (GGA) developed by Burke, Perdew, and Ernzerhof; the GGA with the Tran-Blaha-modified Becke-Johnson approximations; and the GGA with the correlated Hubbard parameter (GGA +U). Our calculations show that the formation energy of the compound is negative for the two-type structure, which means the crystal may persist indefinitely. Our chemical has a convex hull distance at 0 K for cubic regular and inverse-type structures, indicating that it will likely be synthesised via equilibrium processing. The electronic band structures, densities of states, and 100 spin-polarisation at the Fermi level in the typical cubic AlCu2Mn-type structure show Mn2OsSn in its complete Heusler ferromagnetic state has a half-metallic feature with an indirect band gap in the minority spin. Alternatively, in the CuHg2Ti-type ferromagnetic state, with its inverse cubic structure, this material exhibits metallic ferromagnetic behaviour with a polarisation of 96,325. The half metallicity of the AlCu2Mn-type combination is preserved at 1 GPa of hydrostatic pressure. Thus, Mn2OsSn, with the appropriate correction option for the Hubbard-Coulomb parameter U, will be a promising contender for spintronic applications.