کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1329561 | 1500076 | 2016 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4Sb12 FP-LAPW calculations of the elastic, electronic and thermoelectric properties of the filled skutterudite CeRu4Sb12](/preview/png/1329561.png)
We have investigated the electronic structure, elastic and thermoelectric properties of the filled skutterudite CeRu4Sb12 using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) approach is used to perform the calculations presented here. The electronic structure calculation suggests an indirect band gap semiconducting nature of the material with energy band gap of 0.08 eV. The analysis of the elastic constants at relaxed positions reveals the ductile nature of the sample material with covalent contribution in the inter-atomic bonding. The narrow band gap semiconducting nature with high value of Seebeck coefficient suggests the possibility of the thermoelectric application of the material. The analysis of the thermal transport properties confirms the result obtained from the energy band structure of the material with high thermopower and dimensionless figure of merit 0.19 at room temperature.
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Journal: Journal of Solid State Chemistry - Volume 240, August 2016, Pages 126–132