Theoretical investigations of electronic, thermodynamic and thermoelectric properties of filled skutterudites ThFe4P12 and CeFe4P12 using DFT calculations

• Main Authors: Abdelakader, Alleg, Ahmed, Benamara, Noureddine, Moulay, Mokhtar, Berrahal, Abdelhalim, Zoukel, Omar, Mansour, Djillali, Bensaid, Yahia, Azzaz, Al-Douri, Y.
• Format: Article
• Published: Elsevier 2024
• Subjects: Q Science (General); QC Physics
• Online Access: http://eprints.um.edu.my/45745/; https://doi.org/10.1016/j.ssc.2024.115435

The structural, mechanical, electrical, thermodynamic and thermoelectric properties of CeFe4P12 and ThFe4- P12employing first -principles calculations together with semi -classical Boltzmann Transport equations are investigated. It has been firmly proved that these materials fall within the category...