Structural, Electronic and Optical Properties of ScxGa1-xP Alloys An: Ab Initio Study
- Resource Type
- Article
- Authors
- Nabil, Beloufa; Ouadha, Ismail; Youcef, Cherchab; Louhibi-Fasla, Souad; Samir, Bekheira; Kamel, Hocine; Abdelbasset, Baida
- Source
- Annals of the West University of Timisoara, Physics Series; December 2021, Vol. 63 Issue: 1 p111-128, 18p
- Subject
- Language
- ISSN
- 12249718
The structural, electronic and optical properties of the of ScxGa1-xP alloys have been investigated by using the full-potential plane-wave FP-LAPW method as implemented in the Wien2k code. The exchange-correlation (XC) energy of electrons was treated using the Perdewe-Burke-Ernzerhof parametrization (PBEGGA), and the Tran-Blaha modified Beck-Johnson potential (TB–mBJ). The lattice constant and the bulk modulus have been calculated and analyzed where a deviation from Végard’s law is observed for both.