Spintronic Prospects of Half-Heusler Alloy MnAuSn: DFT and Hybrid Functional Studies of Magnetic and Electronic Properties

Authors N. Bouteldja1, I. Ouadha2, M. Traiche1, S. Dahmane1, H. Rached2, M.H. Meliani1
Affiliations

1Theoretical Physics and Materials Physics Laboratory, Hassiba Benbouali University, Chlef, Algeria

2Magnetic Materials Laboratory, Djillali Liabes University, Sidi Bel-Abbes, Algeria

Е-mail n.bouteldja@univ-chlef.dz
Issue Volume 17, Year 2025, Number 2
Dates Received 22 November 2024; revised manuscript received 23 April 2025; published online 28 April 2025
Citation N. Bouteldja, I. Ouadha, et al., J. Nano- Electron. Phys. 17 No 2, 02030 (2025)
DOI https://doi.org/10.21272/jnep.17(2).02030
PACS Number(s) 85.75. – d, 75.50. – y, 71.15.Mb
Keywords Spintronic (7) , PBE+H, HHA, MnAuSn, Half-Metal, Magnetic material (3) .
Annotation

In this study, we use the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory combined with ab-initio calculations with hybrid exchange-correlation functional to determine the structure and investigate the electronic and magnetic properties of zinc-blende MnAuSn alloy. The magnetic state is confirmed to be the most stable configuration using the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). Our spin-polarized band structure simulations indicate that the material exhibits half-metallic behavior. The complex interplay affecting the magnetic and electronic properties is mainly attributed to the hybridization between the Mn-d, Au-f and Sn-p states, which leads to the observed spin polarization. MnAuSn shows traits of a half-metallic ferromagnet, as evidenced by a calculated total magnetic moment of 4 B. Grasping these properties is crucial for leveraging the unique features of these material in future technological applications, such as spintronic devices.

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