Elastic and electronic properties calculations of the filled skutterudite CeOs₄P₁₂

Abstract

The full-potential linear muffin-tin orbital method (FP-LMTO) within the local density approximation (LDA) using the Perdew-Wang parameterization is used to calculate the structural, electronic and elastic properties of the filled skutterudite CeOs 4 P 12 . The results of the electronic properties show that this compound is an indirect band gap material (Γ-N). A special interest has been made to the determination of the elastic constants since there have been no available experimental and theoretical data. The energy band gaps and their volume and pressure dependence are also investigated.Keywords: Skutterudite, FP-LMTO, electronic properties, elastic constants. IntroductionThe pursuit of new and interesting strongly correlated electron phenomena has led to a systematic investigation of the rare earth-based filled skutterudite compounds. This pursuit has been driven by the remarkable fact that one can observe metal insulator transitions [1], magnetic order [2], heavy fermion behaviour [3], superconductivity [4,5,6,7], quadrupolar ordering [8,9,10], Kondo insulating behaviour [11], non-Fermi liquid behaviour [12], quantum critical points [13,14], and heavy fermion superconductivity all in the same family of compounds [3]. The filled skutterudite compounds have the general formula MT 4 X 12 (M = alkali metal, alkaline-earth, lanthanide, or actinide; T = Fe, Ru, or Os; and X = pnictogen such as P,

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

“…The observed semiconducting natures of the sample alloys with energy gap are consistent with the previous reports. 25–27 The valence region is mainly occupied by the transition atom M (Fe or Os) and the hybridization between Ce, M, and pnictogen atoms at −0.49 eV in all the sample materials is observed. The total and partial density of states (TDOS and PDOS) (Fig.…”

“…19–21 The semiconducting Ce-based skutterudites like CeFe 4 P 12 , CeFe 4 As 12 , and CeOs 4 P 12 22,23 have exhibited inconsistency in their experimental energy band gaps as compared to theoretical predictions. 24–26 Furthermore, thermoelectric studies have predicted the maximum dimensionless ZT value of 0.1 and 0.36 for CeFe 4 P 12 and CeFe 4 As 12 at 800 K, 27 respectively, whereas CeOs 4 P 12 revealed the ZT value of 0.02 at 300 K. 23 Such a value of ZT is not enough from the thermoelectric applications point of view and thus requires an enhancement in their ZT value. Over the past years, various doping techniques have been adopted to enhance the thermoelectric properties.…”

“…inconsistency in their experimental energy band gaps as compared to theoretical predictions. [24][25][26] Furthermore, thermoelectric studies have predicted the maximum dimensionless ZT value of 0.1 and 0.36 for CeFe 4 P 12 and CeFe 4 As 12 at 800 K, 27 respectively, whereas CeOs 4 P 12 revealed the ZT value of 0.02 at 300 K. 23 Such a value of ZT…”