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arXiv · 1503.00396

Tellurium Hydrides at High Pressures: High-temperature Superconductors

Xin Zhong·Hui Wang·Jurong Zhang·Hanyu Liu·Shoutao Zhang·Hai-Feng Song·Guochun Yang·Lijun Zhang·Yanming Ma
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Abstract

Observation of high-temperature superconductivity in sulfur hydrides at megabar pressures has generated an irresistible wave on searching for new superconductors in other compressed hydrogen-rich compounds. An immediate effort is towards exploration of the relevant candidate of tellurium hydrides, where tellurium is isoelectronic to sulfur but it has a heavier atomic mass and much weaker electronegativity. The hitherto unknown phase diagram of tellurium hydrides at high pressures was investigated by a first-principles swarm structure search. Four energetically stable and metallic stoichiometries of H4Te, H5Te2, HTe and HTe3 were uncovered above 140 GPa, showing a distinct potential energy map of tellurium hydrides from those in sulfur and selenium hydrides. The two hydrogen-rich H4Te and H5Te2 species adopt ionic structures containing exotic quasi-molecular H2 and linear H3 units, respectively. Strong electron-phonon couplings associated with the intermediate-frequency H-derived wagging and bending modes make them good superconductors with high Tc in the range of 46-104 K.

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Xin Zhong, Hui Wang, Jurong Zhang, Hanyu Liu, Shoutao Zhang, Hai-Feng Song, Guochun Yang, Lijun Zhang, Yanming Ma. 2015-04-15. Tellurium Hydrides at High Pressures: High-temperature Superconductors. https://doi.org/10.1103/physrevlett.116.057002

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