Librería Samer Atenea
Kálamo Books
Librería Elías (Asturias)
Librería Kolima (Madrid)
Librería Proteo (Málaga)
This study investigates the structural, electronic, optical, and elastic properties of complete Heusler alloys of the X₂TaSi type (where X = Rb and K), as well as the compound Mn₂HfAl. 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 K₂TaSi and Rb₂TaSi compounds, reveal strong absorption and high reflectivity in the ultraviolet region, suggesting their potential for optical and optoelectronic applications in this spectral range.
