Predicted Simple-Cubic Phase and Superconducting Properties for Compressed Sulfur

Sven P. Rudin; Amy Y. Liu

doi:10.1103/PhysRevLett.83.3049

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Predicted Simple-Cubic Phase and Superconducting Properties for Compressed Sulfur

Sven P. Rudin, Amy Y. Liu

DOI 10.1103/PhysRevLett.83.3049 · Physical Review Letters

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Abstract

First-principles calculations predict that compressed sulfur favors the simple-cubic structure over a wide range of pressures (280 to 540 GPa), contrary to expectations based on the high-pressure phase diagrams of the heavier chalcogenides selenium and tellurium. The calculated phonon spectrum and electron-phonon coupling strength for the lower-pressure β−Po phase is consistent with the measured superconducting transition temperature of 17 K at 160 GPa. The transition temperature is calculated to drop below 10 K upon transformation to the predicted simple-cubic phase.