• First-principle studies of the ternary palladates CaPd$_3$O$_4$ and SrPd$_3$O$_4$

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/039/07/1861-1870

• # Keywords

Ternary palladates; cohesive energy; elastic properties; ab-initio calculations; optical properties; thermoelectric properties.

• # Abstract

Ternary palladates CaPd$_3$O$_4$ and SrPd$_3$O$_4$ have been studied theoretically using density functional theory approach. The calculated structural properties are consistent with the experimental findings. Mechanical properties show that these compounds are elastically stable, anisotropic and ductile in nature. The electronic properties reveal that they are narrow band gap semiconductors with band gaps 0.12 and 0.10 eV, correspondingly. Both materials are optically active in the infrared ranges of the electromagnetic spectrum. Narrow band gap semiconductors are efficient thermoelectric (TE) materials; therefore, TE properties are also studied and discussed. Furthermore,DFT and post-DFT calculations confirm the paramagnetic nature of these compounds.

• # Author Affiliations

1. Center for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan
2. Department of Physics, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan
3. Department of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan 81744, Iran

• # Bulletin of Materials Science

Volume 44, 2021
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020