A comparative study of physical and thermoelectrical characteristics of the new full‐Heusler alloys Ag2TiGa and Ag2VGa with ab initio calculations
I. Ait Elkoua, R. Masrour - Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
Abstract
This paper will focus on the comparative study of the structural, electronic, magnetic, optical, and thermoelectric properties of the two Heusler systems Ag2TiGa and Ag2VGa in the inverse L21 Hg2CuTi structure. Using the density functional theory‐based wien2k code, which implements the computational methods used in this study, namely GGA, GGA‐mBJ, GGA + U, and GGA + SOC (spin‐orbit coupling). The