Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability - Spectroscopie des nouveaux états quantiques Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2016

Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability

Résumé

We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band structure close to the free-electron-like limit due to the high electronic kinetic energy induced by pressure. Bands are properly described even in the independent electron approximation fully neglecting the electron-electron interaction. Linear-response harmonic calculations show a dynamically stable phonon spectrum with marked Kohn anomalies. Even if the electron-electron interaction has a minor role in the electronic bands, the inclusion of electronic ex- change and correlation in the density response is essential to obtain a dynamically stable structure. Anharmonic effects, which are calculated within the stochastic self-consistent harmonic approxima- tion, harden high-energy optical modes and soften transverse acoustic modes up to a 20% in energy. Despite a large impact of anharmonicity has been predicted in several high-pressure hydrides, here the superconducting critical temperature is barely affected by anharmonicity, as it is lowered from its harmonic 318 K value only to 300 K at 500 GPa. We atribute the small impact of anharmoncity on superconductivity to the absence of softened optical modes and the fairly uniform distribution of the electron-phonon coupling among the vibrational modes.

Dates et versions

hal-02358104 , version 1 (11-11-2019)

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Miguel Borinaga, Ion Errea, Matteo Calandra, Francesco Mauri, Aitor Bergara. Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2016, 93 (17), ⟨10.1103/PhysRevB.93.174308⟩. ⟨hal-02358104⟩
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