Pressure dependence of superconductivity in simple cubic phosphorus
Kevin T. Chan, Brad D. Malone, Marvin L. Cohen
DOI 10.1103/PhysRevB.88.064517 · Physical Review B
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Abstract
The electronic structure and lattice dynamics for simple cubic (sc) P are calculated over the pressure range 0–70 GPa from first principles using the local-density approximation. The R phonon mode is found to be unstable below 20 GPa in the harmonic approximation, but may be stable down to a pressure less than 20 GPa when anharmonicity is considered. The electron-phonon coupling is calculated for pressures above 20 GPa, and the superconducting transition temperature Tc is found to decrease with increasing pressure throughout this pressure range. The result is in agreement with experimental results above 30 GPa. In contrast to experiment, no evidence for a decrease in Tc with decreasing pressure below 30 GPa is found. The structural transition from rhombohedral A7 to sc is also investigated. An interesting two-step transition is found to occur theoretically which may have relevance for the pressure dependence of Tc. Possible explanations for the discrepancy with experiment are discussed.
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