First principles study of structural, electronic and thermoelectric properties of skutterudite GdFe4As12 compounds
| Autor: | M. Merabet, Djamel Rached, R. Belghit, N. Bettahar, L. Djoudi, S. Benalia, M. Boucharef |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Condensed matter physics Doping Fermi level General Physics and Astronomy engineering.material Condensed Matter::Materials Science symbols.namesake Seebeck coefficient Phase (matter) Thermoelectric effect engineering Density of states symbols Condensed Matter::Strongly Correlated Electrons Density functional theory Skutterudite |
| Zdroj: | Chinese Journal of Physics. 63:304-313 |
| ISSN: | 0577-9073 |
| DOI: | 10.1016/j.cjph.2019.11.021 |
| Popis: | The full potential linearized augmented plane wave (FP-LAPW) method has been used to investigate structural, electronic and thermoelectric properties of Skutterudite GdFe4As12 compounds in the framework of the density functional theory (DFT) within the generalized gradient approximation (GGA) and (GGA+U). The ground-state properties are determined in the cubic structure (Im-3, space group 204). It is found that the most stable phase structure of GdFe4As12 compounds is the ferromagnetic phase and it shows a semi-metallic behavior with narrow gap. The calculation of the density of states near the Fermi level shows the compound to be suitable for the effective thermoelectric application. In addition, the high Seebeck coefficient value is obtained in the n-type region than p-type, indicating the prominence of n-type doping in filled skutterudite GdFe4As12. |
| Databáze: | OpenAIRE |
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