Comparison of structural transformations and superconductivity in compressed Sulfur and Selenium

Abstract

Density-functional calculations are presented for high-pressure structural phases of S and Se. The structural phase diagrams, phonon spectra, electron-phonon coupling, and superconducting properties of the isovalent elements are compared. We find that with increasing pressure, Se adopts a sequence of ever more closely packed structures (beta-Po, bcc, fcc), while S favors more open structures (beta-Po, simple cubic, bcc). These differences are shown to be attributable to differences in the S and Se core states. All the compressed phases of S and Se considered are calculated to have weak to moderate electron-phonon coupling strengths consistent with superconducting transition temperatures in the range of 1 to 20 K. Our results compare well with experimental data on the beta-Po --> bcc transition pressure in Se and on the superconducting transition temperature in beta-Po S. Further experiments are suggested to search for the other structural phases predicted at higher pressures and to test theoretical results on the electron-phonon interaction and superconducting properties.