Theoretical insight of stabilities and optoelectronic features of Ru-based Heusler alloys: Ab-initio calculations

Herein, the structural, elastic, electronic, and optical properties of Ru2TiSi and Ru2VAl Heusler alloys (HAs) compounds were calculated using the pseudopotential scheme within GGA + U approach. The obtained equilibrium ground states of properties were compared with the available theoretical and experimental results. The calculated elastic constants revealed that the studied compounds were mechanically stable. The elastic moduli were estimated from the Voigt-Reuss-Hill approximations and categorize these compounds as an anisotropic hard materials. The electronic structures divulged that the Ru2TiSi exhibits a semiconductor behavior with an indirect band gap, while Ru2VAl compound shows a metallic nature. Furthermore, the optical responses were calculated and discussed in details.