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

ABSTRACT

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.

KEYWORDS:

• Full-Heusler
• structural stability
• half-metallic
• magnetic properties
• DFT

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Correction Statement

This article has been corrected with minor changes. These changes do not impact the academic content of the article.