Structural, thermodynamic, magnetic, electronic, and mechanical properties of the hexagonal Mn3Ir: An ab initio study

Abstract

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.