Extended Huckel tight-binding calculations of the electronic structure ofYbFe4Sb12,

D. H. Galván

¹

,

N. R. Dilley

²

,

M. B. Maple

³

et al.

Optical properties of the filled skutterudite LaFe4P12

“…Marco has investigated the prospects for high thermoelectric performance based on first-principles calculations for LaFe 4 P 12 [17]. The band structure, total and projected density of states have been calculated by Galvan et al [18] by means of the tight-binding method for YbFe 4 Sb 12 . Infrared reflectance spectroscopy has measured for the LaFe 4 P 12 [19] and YbFe 4 Sb 12 [20].…”

ELECTRONIC STRUCTURE CALCULATIONS FOR PrFe4P12 FILLED SKUTTERUDITE USING EXTENDED HUCKEL TIGHT-BINDING METHOD

“…Dordevic et al 23 claim similar results in YbFe 4 P 12 , while Galvan et al 26 obtained similar results in YbFe 4 Sb 12 , UFe 4 P 12 and ThFe 4 P 12 .…”

Electron transport and magnetic properties of the filled skutterudite compound ThFe4As12

“…In the aforementioned compounds, presumably the tetravalent states of the filler atoms and the semiconducting state are a result of the hybridization of one f-electron of Ce [25] or U [26]. Accordingly, an energy gap in CeFe 4 P 12 [27] and semimetallic state for UFe 4 P 12 [28,29], have been anticipated by electronic band structure calculations. On the other hand, when the iron phosphide filler ion is nonmagnetic tetravalent thorium, we obtain ThFe 4 P 12 whose electrical resistivity exhibits a monotonic temperature dependence of metallic character [30].…”