A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): First-principles phonon and Boltzmann calculations

• Main Authors: Bouadi, Abed, Lantri, Tayeb, Mesbah, Smain, Houari, Mohammed, Ameri, Ibrahim, Blaha, Lamia, Ameri, Mohammed, Al-Douri, Y., Abd El-Rehim, A. F.
• Format: Article
• Published: IOP Publishing: Hybrid Open Access 2022
• Subjects: QC Physics
• Online Access: http://eprints.um.edu.my/41054/
• Institution: Universiti Malaya

The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) is employed into density functional theory (DFT) within WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were explored. The exc...