High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.

@article{Errea2015HighpressureHS,
  title={High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.},
  author={Ion Errea and Matteo Calandra and Chris J. Pickard and Joseph R. Nelson and Richard J. Needs and Yinwei Li and Hanyu Liu and Yunwei Zhang and Yanming Ma and Francesco Mauri},
  journal={Physical review letters},
  year={2015},
  volume={114 15},
  pages={
          157004
        }
}
We use first-principles calculations to study structural, vibrational, and superconducting properties of H_{2}S at pressures P≥200  GPa. The inclusion of zero-point energy leads to two different possible dissociations of H2S, namely 3H2S→2H3S+S and 5H2S→3H3S+HS2, where both H3S and HS2 are metallic. For H3S, we perform nonperturbative calculations of anharmonic effects within the self-consistent harmonic approximation and show that the harmonic approximation strongly overestimates the electron… 

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