Electronic, optical and thermoelectric properties of Ce sub(3)PdIn sub(11) and Ce sub(5)Pd sub(2)In sub(19 ): An ab initio study

• Published in: Intermetallics Vol. 55; pp. 184 - 194
• Main Authors: Azam, Sikander, Khan, Saleem Ayaz, Shah, Fahad Ali, Muhammad, Saleh, Din, Haleem Ud, Khenata, R
• Format: Journal Article
• Language: English
• Published: 01.12.2014
• Subjects: Density; Dielectric constant; Electronics; Fermi level; Isotropy; Mathematical analysis; Optical properties; Thermoelectricity
• ISSN: 0966-9795
• DOI: 10.1016/j.intermet.2014.08.001

Density functional calculations with Engel and Vos ko generalized gradient approximation are applied to investigate the electronic, optical and thermoelectric properties of Ce sub(3)PdIn sub(11) and Ce sub(5)Pd sub(2)In sub(19 ) compounds. Analysis of the calculated band structure of Ce sub(3)PdIn sub(11) and Ce sub(5)Pd sub(2)In sub(19 ) demonstrates their metallic character. The calculated densities of states N[E sub(F)) of Ce sub(3)PdIn sub(11) and Ce sub(5)Pd sub(2)In sub(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 (110) crystallographic plane. Imaginary parts of the complex dielectric function show considerable isotropy between 3 and 14 eV Ce sub(3)PdIn sub(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.