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First-Principles Calculations Study of Structural, Elastic, Electronic and Optical Properties of Co2 − xVxFeGe Full-Heusler Alloys.
- Source :
- Journal of Electronic Materials; Oct2023, Vol. 52 Issue 10, p6919-6928, 10p
- Publication Year :
- 2023
-
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<subscript>2−x</subscript>V<subscript>x</subscript>FeGe. Our investigation reveals that the compound Co<subscript>1.25</subscript>V<subscript>0.75</subscript>FeGe exhibits ideal half-metallic ferromagnetism. Additionally, the compound Co<subscript>2−x</subscript>V<subscript>x</subscript>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]
Details
- Language :
- English
- ISSN :
- 03615235
- Volume :
- 52
- Issue :
- 10
- Database :
- Complementary Index
- Journal :
- Journal of Electronic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 171345195
- Full Text :
- https://doi.org/10.1007/s11664-023-10629-x