Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys

Spintronics is the fast growing field that will play a key role in optimizing power consumption, memory, and processing capabilities of nanoelectronic devices. Heusler alloys are potential candidates for application spintronics due to their room temperature (RT) half-metallicity, high Curie temperature, low lattice mismatch with most substrates, strong control on electronic density states at Fermi level. In this work, we investigate effect substitutional doping disorder phase stability, magnetism using functional theory methods. Our study shows magnetic properties half/full-Heusler can be tuned by changing electron-count through controlled variation chemical compositions alloying elements. We provide detailed discussion tunability half-metallic nature Co2MnX NiMnX based alloys, where X represents group 13–16 period 3–6 elements periodic table. Based idea electron count disorder, predicted possible existence thermodynamically stable multicomponent bismuthides, example, (CuNi3)Mn4Bi4 (ZnNi7)Mn8Bi8, substitution Ni site specific Cu Zn composition half-Heusler NiMnBi. believe design guide electron-counts presented half-metals electronic-structure engineering novel spintronic application, which accelerate development synthesis materials.