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Electron-phonon coupling and the metallization of solid helium at terapascal pressures

机译:电子-声子耦合和千帕压力下固体氦的金属化

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摘要

Solid He is studied in the pressure and temperature ranges 1-40 TPa and 0-10 000 K using first-principles methods. Anharmonic vibrational properties are calculated within a self-consistent field framework, including the internal and free energies, density-pressure relation, stress tensor, thermal expansion, and the electron-phonon coupling renormalization of the electronic band gap. We find that an accurate description of electron-phonon coupling requires us to use a nonperturbative approach. The metallization pressure of 32.9 TPa at 0 K is larger than found previously. The vibrational effects are large; for example, at P=30 TPa the band gap is increased by 2.8 eV by electron-phonon coupling and a further 0.1 eV by thermal expansion compared to the static value. The implications of the calculated metallization pressure for the cooling of white dwarfs are discussed.
机译:使用第一性原理研究了固体He在1-40 TPa和0-10 000 K的压力和温度范围内。非谐振动特性是在自洽场框架内计算的,包括内部和自由能,密度-压力关系,应力张量,热膨胀以及电子带隙的电子声子耦合重正化。我们发现对电子-声子耦合的准确描述要求我们使用非摄动方法。在0 K下的金属化压力为32.9 TPa,比以前发现的要大。振动影响大;例如,与静态值相比,在P = 30 TPa时,带隙通过电子-声子耦合增加2.8 eV,通过热膨胀进一步增加0.1 eV。讨论了计算的金属化压力对白矮星的冷却的影响。

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