First-principles study of phosphorus under high pressure: Crystal structure, superconductivity, and anharmonicity

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  • Nakanishi Akitaka
    Department Center for Science and Technology under Extreme Conditions, Graduate School of Engineering Science, Osaka University, Japan
  • Ishikawa Takahiro
    Department Center for Science and Technology under Extreme Conditions, Graduate School of Engineering Science, Osaka University, Japan
  • Shimizu Katsuya
    Department Center for Science and Technology under Extreme Conditions, Graduate School of Engineering Science, Osaka University, Japan

説明

<p>We have performed first-principles calculations of the structural stability, superconductivity, and anharmonicity of phosphorus under high pressure. The simple hexagonal (sh) structure transforms into an experimentally observed cI16 structure via a body-centered cubic (bcc) structure. In the transition from an sh into bcc structure, the superconducting critical temperature Tc increases from 0.5 to 12 K, which is the highest Tc in phosphorus. It decreases to 6 K in the transition into the cI16 phase. The pressure-dependence of Tc is related to that of the density of states at the Fermi level. In addition, we investigated anharmonicities in phosphorus under high pressure.</p>

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