First principles study of structural, electronic and thermoelectric properties of skutterudite GdFe4As12 compounds

Electronic and thermoelectric properties of Nd-doped Ce-filled skutterudites

“…The origin of such gaps is due to the large mass difference of the constituent atoms. 59 Similarly, the absence of imaginary frequencies with respect to wave vectors for all the doped alloys (Fig. 5d-f) also predicts the dynamic stability of their crystal structure.…”

“…In this context, various first principles methods have emerged to quantify the relation between electronic and thermoelectric properties of the filled skutterudites. 18,[58][59][60] The spinpolarized energy band structures of the sample materials were explored along the high symmetry direction of the Brillouin zone (BZ), as depicted in Fig. 1, where the spin up and spin down channel bands have a symmetric profile; hence, only one spin channel has been discussed here.…”