Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study

• Main Authors: Boudiaf, Khaouther, Bouhemadou, Abdelmadjid, Al-Douri, Yarub, Khenata, Rabah, Bin-Omran, Saad, Guechi, N.
• Format: Article
• Published: Elsevier 2018
• Subjects: Q Science (General); QC Physics
• Online Access: http://eprints.um.edu.my/22299/; https://doi.org/10.1016/j.jallcom.2018.05.142

By using the full potential linearized augmented plane wave (FP-LAPW) method, the electronic properties of the layered BaAgChF (Ch = S, Se, Te) were investigated. Both the standard GGA and the TB-mBJ potential were used to model the exchange-correlation potential. To evaluate the spin-orbit coupling...