First Principles Study of structural electronic and thermoelectric properties of Mo2ScAlC2
Yükleniyor...
Dosyalar
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
(WITAM-2018)
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, the structural, electronic and thermoelectric properties of belong to MAX phase, Mo2ScAlC2 are investigated by within the framework of the density-functional theory (DFT) using the plane-wave pseudopotential approach and Boltzmann transport theory as implemented within the MedeA-VASP package. We have computed the structural parameters and electronic band structure of Mo2ScAlC2. All results are in agreement with the available experimental data and other theoretical calculations. We also calculated Seebeck coefficient, electrical conductivity, and electronic thermal conductivity and discussed in detail.
Açıklama
Anahtar Kelimeler
Mo2ScAlC2, First Principles
Kaynak
The International Congress on The World of Technology and Advanced Materials (WITAM-2018),
