Crystal structures and decomposing of B-P compounds under pressure

We have systematically studied the structures, electronic properties, and lattice dynamics of B-P compounds at high pressures. BP and B₆P are found to be thermodynamically stable below 100 GPa, and other stoichiometries are decomposable under pressure. The predicted structures of F-43m BP and R-3m B₆P are in good agreement with the experimental results by comparing the powder diffraction file (PDF) standard cards with our simulated x-ray diffractions. The bonding properties of BP and B₆P have also been analyzed by electronic localization functions, charge density difference, and Bader charge analysis. Our results show that BP and B₆P decompose into B and P under high pressure, which is proven to be dominated by the volumes of them. Furthermore, the infrared and Raman spectra of F-43m and R-3m are investigated at selected pressures and will provide useful information for future experimental studies about B-P compounds.