First principles study of structural,electronic and thermoelectric properties of skutterudite GdFe4As12 compounds |
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| Institution: | 1. Laboratory of Magnetic Materials, Faculty of Sciences, University of Djillali Liabes, Sidi- Bel- Abbes 22000, Algeria;2. Department of Technology, Faculty of Technology, University of Yahia Fares, Medea 26000, Algeria;3. Centre Universitaire de Tissemsilt, Institut des Sciences et de la Technologie, Tissemsilt, Algeria;4. Laboratory Studies of Surface and Interfaces of Solid Materials (LESIMS), Department of Physics, Faculty of Sciences, University Badji Mokhtar, P.O. Box 12, Annaba 23000, Algeria;1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès (22000), Algeria;3. Physics department, College of Science, Basrah University, Basrah - Iraq;4. Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, 166 07, Prague 6, Czech Republic;5. Nanotechnology and Catalysis Research Center (NANOCAT), University of Malaya, 50603, Kuala Lumpur, Malaysia;6. Laboratory of Physical and Chemical of Materials (LEPCM) Physics Department, Faculty of Matter Science, university of Batna 1, Algeria |
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| Abstract: | 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. |
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