Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy

• Main Authors: Belkilali, Walid, Belkharroubi, Fadila, Ameri, Mohammed, Ramdani, Nadia, Boudahri, Fethi, Khelfaoui, Friha, Amara, Kadda, Azzi, Saliha, Drici, Lamia, Ameri, Ibrahim, Al-Douri, Y.
• Format: Article
• Published: Springernature 2021
• Subjects: TA Engineering (General). Civil engineering (General)
• Online Access: http://eprints.um.edu.my/35142/

Ab initio density functional theory is employed to investigate the structural, elastic, electronic and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to the available theoretical data. In addition, besides the GGA approximation, the modified Becke-Johnson ex...