| Issue |
MATEC Web Conf.
Volume 406, 2024
2024 RAPDASA-RobMech-PRASA-AMI Conference: Unlocking Advanced Manufacturing - The 25th Annual International RAPDASA Conference, joined by RobMech, PRASA and AMI, hosted by Stellenbosch University and Nelson Mandela University
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| Article Number | 02003 | |
| Number of page(s) | 6 | |
| Section | Computational & Data-driven Modelling seminar | |
| DOI | https://doi.org/10.1051/matecconf/202440602003 | |
| Published online | 09 December 2024 | |
Structural, thermodynamic, magnetic, electronic, and mechanical properties of the hexagonal Mn3Ir: An ab initio study
1 Department of Physics, University of Fort Hare, Private Bag X1314, Alice, 5700, Eastern Cape, South Africa
2 Advanced Materials Division, MINTEK, 200 Malibongwe Drive, Randburg 2125, South Africa
* Corresponding author: 201927259@ufh.ac.za
The current study has employed ab initio density functional theory (DFT) simulations to investigate the thermodynamic, magnetic, electronic, and mechanical behaviour of the hexagonal ordered P63/mmc- Mn3Ir alloy at 0 K. This material is highly desirable for application in spintronic devices due to the intrinsic spin Hall effect (SHE). Our results showed that Mn3Ir is thermodynamically and mechanically stable at 0 K. Moreover, it possesses zero magnetic moment which may lead to a high anomalous Hall effect, high permeability and low intrinsic coercivity.
© The Authors, published by EDP Sciences, 2024
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