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Employing the first-principles computations based on the density functionaltheory (DFT), we have investigated the structural, mechanical, electronic,bonding, optical and thermodynamics properties of newly discovered bulksuperconductors BaNi2P2 (Tc ~3 K) and BaNi2As2 (Tc ~0.7 K). Our optimizedlattice parameters are in good concurrence with the experimental records. Thepositive elastic constants reveal that both the superconductors are stable innature. The analysis of the mechanical properties insures that both the phasesare ductile in nature and show anisotropic behaviors. The analysis of theelectronic band structures and density of states (TDOS and PDOS) reveals themetallic manners for both the compounds and the major contribution comes fromNi-3d states for both the phases. The calculations of the chemical bondingspecify that a mixture of covalent, ionic and metallic bonds exist in both thesuperconductors. The high value of the dielectric constant of BaNi2As2 ensuresthat this compound may be used to manufacture high value capacitors. The largereflectivity in the low energy region indicates that both the compounds mightbe useful as coating materials to reduce solar heating. By using the elasticconstants data the calculated Debye temperatures of BaNi2P2 and BaNi2As2 are323.70 K and 272.94 K respectively, which are in good accordance with theexperimental values. Finally we have calculated the thermal conductivity ofthese compounds which is 0.56 for BaNi2P2 and 0.46 for BaNi2As2.

The Physical Properties of ThCr2Si2-type Nickel-based Superconductors BaNi2T2 (T = P, As): An ab-initio study