Electronic Structures and Transport Properties of RFe4Sb12 (R = Na, Ca, Nd, Yb, Sn, In)

Abstract

We report an investigation of the electronic structures and electrical transport properties of a series of RFe 4 Sb 12 skutterudites using density functional calculations and Boltzmann transport theory. The band structure and density of states are calculated and discussed. Based on the results of the band structure, the temperature dependence of the Seebeck coefficient, electrical conductivity, power factor, and carrier concentration are calculated, and the results are in good agreement with experimental data. The results of electrical transport properties indicate that double-filled Fe 4 Sb 12 with the atomic combinations (Na, Yb), (In, Yb), and (Ca, Yb) may be better compared with the corresponding single-filled Fe 4 Sb 12 .

First-principles study of the temperature-induced band renormalization in thermoelectric filled skutterudites

“…These results are comparable with other theoretical calculations. [43][44][45] From the PDOS, the conduction and valence bands of these skutterudites both result from the hybridization of Co/Fe-d and Sb-p orbitals, and the filled atom contributes minimally.…”

Photophysical Property and Photocatalytic Activity of New Gd2InSbO7 and Gd2FeSbO7 Compounds under Visible Light Irradiation

“…The total and partial density of the states of Gd 2 FeSbO 7 and Gd 2 InSbO 7 was taken into consideration. We determined the band structures of Gd 2 InSbO 7 and Gd 2 FeSbO 7 by borrowing ideas from the relevant literature [56–62]. Recently, the electronic structures of InMO 4 (M = V, Nb and Ta) and BiVO 4 were reported by Oshikiri et al based on the first principles calculations [63].…”