Electronic,optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study |
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| Affiliation: | 1. New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;2. Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan;3. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000, Algeria;1. Deprtement of Mechatronics Engineering, Manipal University Jaipur, Dehmi Kalan, Jaipur, 303007, India;2. Department of Chemistry, Presidency University, Bengaluru, Karnataka-560064,INDIA;3. Department of Chemistry, Manipal University Jaipur, Dehmi Kalan, Jaipur, 303007,INDIA;1. Key Laboratory of Marine Materials and Related Technologies, Zhejiang Key Laboratory of Marine Materials and Protective Technologies, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, 315201, China;2. School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;1. Department of Chemistry, Princeton University, Princeton, NJ 08544, USA;2. Physik-Institut, University of Zurich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland;3. Bruker AXS Inc., Madison, WI 53711, USA;1. Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh;2. Department of Arts & Sciences, Bangladesh Army University of Science and Technology, Saidpur 5310, Nilphamari, Bangladesh;3. Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK;4. International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh |
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| Abstract: | Density functional calculations with Engel and Vosko generalized gradient approximation are applied to investigate the electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19 compounds. Analysis of the calculated band structure of Ce3PdIn11 and Ce5Pd2In19 demonstrates their metallic character. The calculated densities of states N(EF) of Ce3PdIn11 and Ce5Pd2In19 at the Fermi level are 19.60 states/eV and 33.50 states/eV, respectively. The bonding nature in these compounds is discussed via the calculated contour map of the charge density in (1 1 0) crystallographic plane. Imaginary parts of the complex dielectric function show considerable isotropy between 3 and 14 eV Ce3PdIn11 have large dielectric constant. Thermoelectric properties results reveal that both compounds possess high Seebeck coefficient and electrical conductivity at high temperature. This is the first quantitative theoretical prediction of the theremoelectric properties for these investigated compounds and still awaits experimental confirmations. |
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| Keywords: | B Electronic structure B Thermoelectric properties E ab-initio calculations |
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