1. First-Principles Calculations Study of Structural, Elastic, Electronic and Optical Properties of Co2 − xVxFeGe Full-Heusler Alloys.
- Author
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Tahiri, A., Naji, M., Talha, L., Jabar, A., Ahfir, R., Filali, M., and Idiri, M.
- Subjects
OPTICAL properties ,SPIN polarization ,SPACE groups ,OPTOELECTRONIC devices ,CRYSTAL structure ,HEUSLER alloys - Abstract
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 Co
2−x Vx FeGe. Our investigation reveals that the compound Co1.25 V0.75 FeGe exhibits ideal half-metallic ferromagnetism. Additionally, the compound Co2−x Vx FeGe 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◦ (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. [ABSTRACT FROM AUTHOR]- Published
- 2023
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