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First-principle studies of the ternary palladates CaPd3O4 and SrPd3O4

Bulletin of Materials Science volume 39, pages 1861–1870 (2016)Cite this article

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.

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Authors and Affiliations

  1. Center for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower), 18800, Pakistan

    AMIN KHAN, ZAHID ALI, IMAD KHAN & IFTIKHAR AHMAD

  2. Department of Physics, University of Malakand, Chakdara, Dir (Lower), 18800, Pakistan

    AMIN KHAN, ZAHID ALI, IMAD KHAN & IFTIKHAR AHMAD

  3. Department of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan, 81744, Iran

    SAEID JALALI ASADABADI

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  1. AMIN KHAN
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  2. ZAHID ALI
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Correspondence to ZAHID ALI.

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KHAN, A., ALI, Z., KHAN, I. et al. First-principle studies of the ternary palladates CaPd3O4 and SrPd3O4 . Bull Mater Sci 39, 1861–1870 (2016). https://doi.org/10.1007/s12034-016-1322-8

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  • DOI: https://doi.org/10.1007/s12034-016-1322-8

Keywords

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