Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1600070 | Intermetallics | 2014 | 11 Pages |
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 19.60Â states/eV and 33.50Â 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 14Â 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.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Sikander Azam, Saleem Ayaz Khan, Fahad Ali Shah, Saleh Muhammad, Haleem Ud Din, R. Khenata,