Ab initio Study of Heusler Alloys for Advanced Embedded Systems: Electronic, Optical, and Elastic Properties

This study investigates the structural, electronic, optical, and elastic properties of complete Heusler alloys of the X¿TaSi type (where X = Rb and K), as well as the compound Mn¿HfAl. Ab initio calculations were performed within the framework of density functional theory (DFT) using the linearized augmented plane wave method with integral potential (FP-LAPW). All calculations were performed using the WIEN2k code, employing the generalized gradient approximation (GGA), followed by the modified Becke-Johnson (mBJ-GGA) method to improve the accuracy of the energy gap estimation. The electronic results indicate that the studied compounds exhibit distinct semiconductor behavior, governed by the electronic band structure. Optical calculations, performed for the K¿TaSi and Rb¿TaSi compounds, reveal strong absorption and high reflectivity in the ultraviolet region, suggesting their potential for optical and optoelectronic applications in this spectral range.