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Stable structures and superconductivity of an At–H system at high pressure

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Abstract

The phase diagram, electronic properties and superconductivity of an At–H system at high pressure are investigated through first principles calculation considering the effect of spin–orbit coupling (SOC). The Cmcm-AtH2, Pnma-AtH2, P6/mmm-AtH4, and Cmmm-AtH4 phases are uncovered above 50 GPa. Metallization is realized at 50 GPa for AtH2 and 60 GPa for AtH4, with Tc values of approximately 5–10 K and 30–50 K, respectively. In P6/mmm-AtH4, phonon softening induced by Fermi surface nesting occurs as the pressure increases, which is closely related to the structural phase transition of P6/mmmCmmm and plays a crucial role in the superconductivity of the P6/mmm phase. In addition, the spin–orbit coupling effect considerably influences the energy of ground states, pressure points of phase transitions, electronic structures, and even the electron–phonon coupling of the At–H system. Such an influence may also occur in other heavy atomic hydrides.

Graphical abstract: Stable structures and superconductivity of an At–H system at high pressure

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Publication details

The article was received on 09 Jul 2018, accepted on 03 Sep 2018 and first published on 06 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP04317E
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Stable structures and superconductivity of an At–H system at high pressure

    Z. Shao, Y. Huang, D. Duan, Y. Ma, H. Yu, H. Xie, D. Li, F. Tian, B. Liu and T. Cui, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04317E

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