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Binary metallic phosphide, Nb2P5, belongs to technologically important classof materials. Quite surprisingly, a large number of physical properties ofNb2P5, including elastic properties and their anisotropy, acoustic, electronic(DOS, charge density distribution, electron density difference),thermo-physical, bonding characteristics, and optical properties have not beeninvestigated at all. In the present work we have explored all these propertiesin details for the first time employing density functional theory basedfirst-principles method. Nb2P5 is found to be a mechanically stable,elastically anisotropic compound with weak brittle character. The bondingsamong the atoms are dominated by covalent and ionic contributions with smallsignature of metallic feature. The compound possesses high level ofmachinability. Nb2P5 is a moderately hard compound. The band structurecalculations reveal metallic conduction with a large electronic density ofstates at the Fermi level. Calculated values of different thermal propertiesindicate that Nb2P5 has the potential to be used as a thermal barrier coatingmaterial. The energy dependent optical parameters show close agreement with theunderlying electronic band structure. The optical absorption and reflectivityspectra and the static index of refraction of Nb2P5 show that the compoundholds promise to be used in optoelectronic device sector. Unlike notableanisotropy in elastic and mechanical properties, the optical parameters arefound to be almost isotropic.

A comprehensive study of the physical properties of Nb2P5 via ab-initio technique