Structural, mechanical, thermal, magnetic, and electronic properties of the RhMnSb half-Heusler alloy under pressure

Numerous properties of materials at zero pressure can be further enhanced and tailored by tuning the lattice geometry via pressure engineering. Pressure applications reconstruct the electronic structure of the materials and provide a relatively new route for the engineering various properties which are demandable for the advanced technological applications. Motivated by these thought-provoking applications, here, we shed light on the structural, mechanical, thermal, magnetic, and electronic properties of the RhMnSb half-Heusler alloy by using density functional theory (DFT) approach. The RhMnSb half-Heusler alloy makes a phase transition from metallic to half-metallic when the external hydrostatic pressure exceeds 21 GPa. Additionally, the spin-down channel can be further moved away from the Fermi level EF via gradually increasing the external pressure beyond the critical value which expands its importance in the spintronics applications at room temperature. Further, we found that the RhMnSb half-Heusler alloy maintains the mechanical and dynamically stabilities until the external pressure of 38 GPa. Remarkably, we observe that the highest peaks of the absorption coefficient are detected in the ultraviolet (UV) region, indicating that the alloy is suitable for use in UV photodetectors and UV filters. We believe that these results and outcomes will be useful to advance the technological applications in the field of spintronics. [Display omitted] •At 21 GPa, the RhMnSb alloy makes a phase transition from metallic to half-metallic.•The RhMnSb alloy is mechanical stable over a large pressure range (0–38 GPa).•The RhMnSb alloy is dynamical stable over a large pressure range (0–40 GPa).•The total magnetic moment of the RhMnSb alloy decreases slightly with increasing pressure.•The RhMnSb alloy is useable in spintronics, UV photodetectors and UV filters.