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First-principles studies on structural, elastic, electronic, optical, thermodynamic and thermoelectric properties of RbScC and CsScC half-Heusler alloys

Sidjilani, Fatima; Belkharroubi, Fadila; Al-Douri Y.; Hamdache, Fatima; Bahlouli, Samia; Bendella, Sid Ahmed; Sediki, Hayat; Khelfaoui, Friha; Dib, Anis Samy Amine; Belkaid, Mohammed Noureddine; Al-Samarai, Riyadh A. (Springer Science and Business Media Deutschland GmbH, Ekim 2025)

The semi-classical Boltzmann transport theory under the constant relaxation time approximation, combined with density functional theory (DFT) calculations performed using the WIEN2k code are utilized to investigate the ...