Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE = Sc or Lu) compounds: ab initio study

• Main Authors: Murtaza, G., Gupta, S. K., Seddik, T., Khenata, R., Alahmed, Z. A., Ahmed, Rashid, Khachai, H., Jha, P. K., Omran, S.
• Format: Article
• Published: Elsevier 2014
• Subjects: Q Science
• Online Access: http://eprints.utm.my/id/eprint/62696/; https://dx.doi.org/10.1016/j.jallcom.2014.01.203

Structural, elastic, optoelectronic and thermodynamic properties of REGa3 (RE = Sc and Lu) compounds have been studied self consistently by employing state of the art full potential (FP) linearized (L) approach of augmented plane wave (APW) plus local orbitals method. Calculations were executed at t...