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BaPd2As2 belongs to 122 pnictide group, famous for exhibitingsuperconductivity at high temperatures and other electronic correlations.Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at lowtemperature when realized in theThCr2Si2 type structure (I4/mmm). We haveperformed density functional theory (DFT) based calculations to investigate thestructural, elastic, electronic, thermodynamic, and optical properties ofBaPd2As2 in this study. The structural, elastic, and the band structurefeatures are compared with the available experimental and theoretical results.Pressure and temperature dependences of various important thermodynamicfunctions, e.g., bulk modulus, specific heats at constant pressure and volume,coefficient of volume thermal expansion, and Debye temperature are studied indetails for the first time. The optical parameters of BaPd2As2 are also studiedin details for the first time. The optical properties compliment the electronicband structure characteristics. Optical constants show significant dependenceof the state of polarization of the incident electric field. BaPd2As2 exhibitshigh reflectance in the infrared and near-visible region and strongly absorbsthe ultraviolet radiation. The relevance of the electronic energy density ofstates and the characteristic phonon frequency to superconductivity in BaPd2As2is also discussed.

Structural, Elastic, Electronic, Thermodynamic, and Optical Properties of Layered BaPd2As2 Pnictide Superconductor: a First Principles Investigation