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

Bulletin of materials science

IMAD KHAN¹  ZAHID ALI¹  SAEID JALALI ASADABADI²  AMIN KHAN¹  IFTIKHAR AHMAD¹ 

[1] Center for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan$$Department of Physics, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan$$Center for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower) 18800, PakistanCenter for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan$$Department of Physics, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan$$Department of Physics, University of Malakand, Chakdara, Dir (Lower) 18800, PakistanCenter for Computational Materials Science, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan$$Department of Physics, University of Malakand, Chakdara, Dir (Lower) 18800, Pakistan$$;Department of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan 81744, Iran$$Department of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan 81744, IranDepartment of Physics, Faculty of Science, University of Isfahan, Hezar Gerib Avenue, Isfahan 81744, Iran$$

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

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown