Stability and Superconductivity of K-P Compounds under Pressure.

We explore the phase diagram, structures, electron properties, and potential superconductivity of the K-P system at pressures of up to 200 GPa through unbiased structure searching techniques and first-principles calculations. Five stable chemical stoichiometries (KP, KP, KP, KP, and KP) have been theoretically predicted. In particular, P units or P-chains are uncovered in KP, KP, and KP compounds with the existence of covalent bonds by analyzing the electron localization functions. And the Bader analysis demonstrates that charges transfer from K atoms to P atoms. Electron-phonon calculations show that the T of metallic I4/mmm-KP is 22.01 K at 5 GPa. The investigating of the K-P system is in favor of understanding the crystal structures and corresponding properties of potassium phosphides, which also give a strong motivation to search and design new superconductor materials in other phosphides.