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Tetragonal Mo5PB2 compound, a recently discovered superconductor, belongs totechnologically important class of materials. It is quite surprising to notethat a large number of physical properties of Mo5PB2, including elasticproperties and their anisotropy, acoustic behavior, electronic (charge densitydistribution, electron density difference), thermo-physical, bondingcharacteristics, and optical properties have not been carried out at all. Inthe present work we have explored all these properties in details for the firsttime with density functional theory based first-principles method. Mo5PB2 isfound to be a mechanically stable, elastically anisotropic compound withductile character. Moreover, the chemical bonding is interpreted by calculatingthe electronic energy density of states, electron density distribution, elasticproperties and Mulliken bond population analysis. Mo5PB2 has a combination ofmainly ionic, metallic, and some covalent bonding characteristics. The compoundpossesses high level of machinability. The band structure along with a largeelectronic density of states at the Fermi level reveals metallic character.Calculated values of different thermal parameters of Mo5PB2 are closely relatedto the elastic properties. The energy dependent optical parameters show closeassent to the underlying electronic band structure. The optical absorption andreflectivity spectra and the low energy index of refraction of Mo5PB2 show thatthe compound holds promise to be used in optoelectronic device sector. Unlikethe notable anisotropy found in elastic, mechanical properties and minimumthermal conductivity, the optical parameters are found to be almost isotropicwith respect to the polarization direction of the incident electric field.

A comprehensive DFT based insights into the physical properties of tetragonal Mo5PB2