Thermoelectric properties of quaternary Uranium chalcogenides Cs2Pt3US6 and Cs2Pt3USe6 |
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| Affiliation: | 1. Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan;2. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;1. Department of Quantum Matter, ADSM, Hiroshima University, Higashi-Hiroshima 739-8530, Japan;2. Institute for Advanced Materials Research, Hiroshima University, Higashi-Hiroshima 739-8530, Japan;1. College of Materials Science and Engineering, Beijing University of Technology, Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing 100124, People׳s Republic of China;2. Institute of Physics, Henan University of Urban Construction, Pingdingshan 467036, People׳s Republic of China |
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| Abstract: | Electronic and thermoelectric behaviors of Cs2Pt3US6 and Cs2Pt3USe6 compounds have been revealed in the present work. The calculations have been performed with the help of full potential linearized augmented plane wave method (FP-LAPW). Engel–Vosko generalize gradient approximation was used for the exchange correlation energy. Thermoelectric properties were deal with generalized BoltzTraP program. Band structure calculation resulted in metallic nature of the materials. Calculated Fermi surfaces have been found to consist of two sheets. Bonding characteristics have studied with the help of electron charge density in (1 1 0) crystallographic plane. Seebeck coefficient, electric conductivity, power factor, figure of merit and thermal conductivity has been calculated. |
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| Keywords: | Electronic structure Fermi surface Thermoelectric properties DFT |
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