Scanning the latent phases and superconductivity in the Nb-Pb system at high pressure.

So far, few literature studies have been reported on niobium-lead binary intermetallic compounds, which are expected to have very different properties compared to existing niobium-carbon binary compounds, due to the distinct electronic properties of lead when compared to other carbon-group elements. Herein, we carry out a global structure search for the Nb-Pb system based on the evolutionary algorithm and density functional theory. Based on the dynamical and mechanical stability analyses, we unveiled five new phases, 4/-NbPb, -NbPb, 4/-NbPb, 2-NbPb, and 4/-NbPb, that are promising candidates for experimental synthesis. Moreover, the superconducting transitions of all Nb-Pb binary intermetallic compounds are performed with electron-phonon calculations. As NbPb exhibited the maximum in the Nb-Pb intermetallics, greater than 3.0 K at 20 GPa, the phonon band structures, partial phonon density of states (PHDOS), the corresponding Eliashberg spectral functions (), and integral electron-phonon coupling (EPC) parameters as a function of frequency of NbPb were also studied. This work filled the gap in the pressure-tuned Nb-Pb phase transitions from a systematic first principles study for the first time.