  Binary metallic phosphide, Nb2P5, belongs to technologically important class
of materials. Quite surprisingly, a large number of physical properties of
Nb2P5, including elastic properties and their anisotropy, acoustic, electronic
(DOS, charge density distribution, electron density difference),
thermo-physical, bonding characteristics, and optical properties have not been
investigated at all. In the present work we have explored all these properties
in details for the first time employing density functional theory based
first-principles method. Nb2P5 is found to be a mechanically stable,
elastically anisotropic compound with weak brittle character. The bondings
among the atoms are dominated by covalent and ionic contributions with small
signature of metallic feature. The compound possesses high level of
machinability. Nb2P5 is a moderately hard compound. The band structure
calculations reveal metallic conduction with a large electronic density of
states at the Fermi level. Calculated values of different thermal properties
indicate that Nb2P5 has the potential to be used as a thermal barrier coating
material. The energy dependent optical parameters show close agreement with the
underlying electronic band structure. The optical absorption and reflectivity
spectra and the static index of refraction of Nb2P5 show that the compound
holds promise to be used in optoelectronic device sector. Unlike notable
anisotropy in elastic and mechanical properties, the optical parameters are
found to be almost isotropic.
