摘要：First-principles calculations are performed to study the electronic properties and the electron-phonon interactions of the layered oxide semiconductor SnO. In addition to the high hole mobility that makes SnO a promising material in electronics, it has recently been reported that the semimetallic phase under pressure is superconducting. The superconducting T c curve exhibits a dome-like feature under pressure and reaches the maximum of 1.4 K at p = 9.2 GPa. Both its crystal structure and the dome-like T c curve are reminiscent of the Fe-based superconductor FeSe. Motivated by this observation, we investigate the electronic, phonon, and their interactions in SnO using first-principles schemes. GW approximation is adopted to correct the underestimated band gaps, including real and continuous band gaps in the semiconducting and semimetallic phases. The phase diagram showing the semiconductor-to-semimetal transition and the T c curve has been successfully reproduced. Detailed analysis of the electron-phonon interactions demonstrate the importance of the out-of-plane motions of O atoms and the Sn- s lone pairs for the superconductivity to occur. Our method combining GW and e-ph calculations can be further extended to the study of other materials that undergo insulator-to-superconductor phase transition.
