Investigations on full-Heusler alloys Mn2TaAl and Mn2WAl for spintronic and thermoelectric applications

Half-metallic materials are widely used as spintronic devices such as electrodes, magnetic tunneling junction, and giant magnetoresistance. In this work, we have systematically investigated the structural stability, Gilbert damping, electronic structure, and magnetism together with exchange interactions and Curie temperatures for Mn2TaAl and Mn2WAl alloys. Initially, we estimate their structural stability and offer possible phase synthesis. Subsequently, the Gilbert damping parameters calculated by the linear response theory are used to assess their response speed as spintronic materials. Furthermore, the Mn2TaAl and Mn2WAl are predicted to be half-metallic and nearly half-metallic ferrimagnets and their total magnetic moments obey the Mt = Zt-18 rule. Accordingly, their Curie temperatures for Mn2TaAl and Mn2WAl are also evaluated by the mean-field approximation. Finally, their thermodynamic parameters within 0∼600 K and thermoelectric properties within 200∼900 K are discussed. Overall, our research for Mn2TaAl and Mn2WAl alloys might provide some valuable clues for their application in spintronic devices. [Display omitted] •Mn2TaAl and Mn2WAl alloys are predicted to be half-metal and nearly half-metal•Mn2TaAl and Mn2WAl alloys have a lower Gilbert damping parameter•Total spin magnetic moments of Mn2TaAl and Mn2WAl alloys obey the Mt = Zt-18 rule•Thermodynamic properties of Mn2TaAl and Mn2WAl have an evident change at Curie point Materials science; Materials property; Magnetic property; Thermal property