Quaternary Heusler alloys a future perspective for revolutionizing conventional semiconductor technology

Abstract

Computational methods are infallible in predicting the ground state and numerous other properties of materials. There have been copious efforts to design high spin-polarized ferromagnetic materials for utilizing the electron spin to revolutionize conventional electronics. Our investigation relies on designing new quaternary half-metallic Heusler alloys CoFeXSn (X = Ru, Zr, Hf, Ta) with 100% spin polarization and high magnetic moment. Also, we have analyzed the effect of 3-d and 4-d transition metal electrons on electronic structures, mechanical and thermoelectric properties. The origin of the half-metallic gap and magnetism is conferred in detail using schematic representation. Mechanical parameters elucidate the brittle, ductile, and anisotropic nature of alloys. Based on the criteria of mechanical stability the alloys CoFeRuSn, and CoFeTaSn exhibit ductile nature whereas CoFeZrSn, and CoFeHfSn evinces brittle nature. The various elastic parameters authenticate the mechanical stability of the alloys. In addition to this, the thermoelectric parameters affirm the possible application of these materials in green energy harvesting.