First-principle studies of the ternary palladates CaPd3O4 and SrPd3O4

Abstract

Ternary palladates CaPd3O4 and SrPd3O4 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.