Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

摘要

Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb3B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution and Fermi surface features have been studied in detail for the first time. Vickers hardness of these compounds is also calculated. The Fermi surfaces of Nb3B contain both hole- and electron-like sheets, the features of which change systematically as one move from Os to Au. The electronic charge density distribution implies that Nb3Os, Nb3Pt and Nb3Au have a mixture of ionic and covalent bondings with a substantial metallic contribution. The charge transfer between the atomic species in these compounds has been explained via the Mulliken bond population analysis and the Hirshfeld population analysis. The bonding properties show a good correspondence to the electronic band structure derived electronic density of states (DOS) near the Fermi level. Debye temperature of Nb3B (B = Os, Pt, Au) has been estimated from the elastic constants and shows a systematic behavior as a function of the B atomic species. A good correspondence among the elastic, electronic and charge density distribution properties are found. The superconducting transition temperature is found to be dominated by the electronic density of states at the Fermi level. We have discussed possible implications of the results obtained in this study in details in this paper.