Electronic, optical and thermoelectric properties of Ce3PdIn11 and Ce5Pd2In19: An ab initio study

Abstract Density functional calculations with Engel and Vosko generalized gradient approximation are applied to investigate the electronic, optical and thermoelectric properties of Ce 3 PdIn 11 and Ce 5 Pd 2 In 19 compounds. Analysis of the calculated band structure of Ce 3 PdIn 11 and Ce 5 Pd 2 In 19 demonstrates their metallic character. The calculated densities of states N ( E F ) of Ce 3 PdIn 11 and Ce 5 Pd 2 In 19 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 Ce 3 PdIn 11 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.