Physics – Condensed Matter
Scientific paper
2000-11-27
Physics
Condensed Matter
Scientific paper
10.1103/PhysRevB.63.224107
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 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.
Freericks James K.
Liu Amy Y.
Quandt Alexander
Rudin Sven P.
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