Comparison of structural transformations and superconductivity in compressed sulfur and selenium - art. no. 224107

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 o f ever more closely packed structures (beta -Po, bcc, fcc), while S favors more open structures (beta -Po, simple cubic, bcc). These differences are s hown 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 mo derate electron-phonon coupling strengths consistent with superconducting t ransition 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 an d on the superconducting transition temperature in beta -Po S. Further expe riments are suggested to search for the other structural phases predicted a t higher pressures and to test theoretical results on the electron-phonon i nteraction and superconducting properties.