Structural evolution and molecular dissociation of H2S under high pressures |
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| Affiliation: | 1.College of Physics, Jilin University, Changchun 130012, China;2.Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China |
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| Abstract: | Solid H$_{2}$S as the precursor for H$_{3}$S with incredible superconducting properties under high pressure, has recently attracted extensive attention. Here in this work, we propose two new phases of H$_{2}$S with $P$4$_{2}/n$ and $I$4$_{1}/a$ lattice symmetries in a pressure range of 0 GPa-30 GPa through first-principles structural searches, which complement the phase transition sequence. Further an $ab initio$ molecular dynamics simulation confirms that the molecular phase $P2/c$ of H$_{2}$S is gradually dissociated with the pressure increasing and reconstructs into a new $P$2$_{1}/m$ structure at 160 GPa, exhibiting the superconductivity with $T_{\rm c}$ of 82.5 K. Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of H$_{2}$S. |
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| Keywords: | high pressure crystal structure phase transition superconductivity |
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