Abstract
Superconducting properties of simple cubic (sc), modulated, and simple hexagonal (sh) phases in phosphorus are investigated from first-principles. The superconducting transition temperature decreases through the phase transition from the sc phase to the modulated phase. The superconductivity survives in the modulated phase, which indicates the coexistence of the superconducting state and a charge density wave (CDW) if the modulated structure in phosphorus is caused by CDW. In the modulated phase, phonon modes which show strong electron–phonon coupling lie along the direction of a modulation wave vector. By further compression through phase transition from the modulated phase to the sh phase, the transition temperature increases again. The variation in the transition temperature can be correlated to the variation of the density of states at the Fermi level.
Published Version
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