First-Principles Calculations Study of Structural, Elastic, Electronic and Optical Properties of Co2-xVxFeGe Full-Heusler Alloys

Using the first-principles full-potential linearized augmented-plane-wave method with the GGA-PBE approximations, we have explored the structural, elastic, electronic, and optical characteristics of Co2-xVxFeGe. Our investigation reveals that the compound Co1.25V0.75FeGe exhibits ideal half-metallic ferromagnetism. Additionally, the compound Co2-xVxFeGe exhibits different crystal structures depending on the value of x. At x = 0.25, it has a cubic structure with a space group of P-43 m. However, at x values of 0.50 and 0.75, it undergoes a transition to a tetragonal structure with respective space groups of P42/mcm N degrees (132) and P-42 m (111). In these tetragonal structures, the compound displays anisotropic mechanical stability. Moreover, as the concentration of V increases, the volume gradually increases. These properties are crucial in determining the material's suitability for use in optoelectronic devices. The electronic properties of most of the compounds displayed half-metallicity and 100% spin polarization, particularly for the composition x = 0.75.

Automated summary

Using first-principles calculations, we investigated the structural, elastic, electronic, and optical properties of Co2-xVxFeGe. The compound Co1.25V0.75FeGe exhibited half-metallic ferromagnetism, while the crystal structures of Co2-xVxFeGe varied depending on the value of x. In particular, the compound displayed anisotropic mechanical stability in the tetragonal structures. These properties are important for determining the suitability of the material for optoelectronic devices, especially at a composition of x = 0.75.