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Theoretical investigation of structural, elastic, electronic and bondingproperties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have beenperformed using first principles calculations based on the density functionaltheory (DFT). Optimized cell parameters are found to be in good agreement withavailable experimental and theoretical results. The elastic constants at zeropressure and temperature are calculated and the anisotropic behaviors of thecompounds are studied. Both the compounds are mechanically stable and ductilein nature. Other elastic properties such as Pugh's ratio, Cauchy pressure,machinability index are derived for the first time. Nb3Os is expected to havegood lubricating properties compared to Nb3Pt. The electronic band structureand energy density of states (DOS) have been studied with and withoutspin-orbit coupling (SOC). The band structures of both the compounds are spinsymmetric. Electronic band structure and DOS reveal that both the compounds aremetallic and the conductivity mainly arise from the Nb 4d states. The Fermisurface features have been studied for the first time. The Fermi surfaces ofNb3B contain both hole- and electron-like sheets which change as one replacesPt with Os. The electronic charge density distribution shows that Nb3Pt andNb3Os both have a mixture of ionic and covalent bonding. The charge transferbetween atomic species in these compounds has been explained by the Mullikenbond population analysis.

Structural, elastic, electronic, and bonding properties of intermetallic Nb3Pt and Nb3Os compounds: a DFT study