Fubo Tian

Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity

The high pressure structures, metallization, and superconductivity of recently synthesized H2-containing compounds (H2S)2H2 are elucidated by ab initio calculations. The ordered crystal structure with P1 symmetry is determined, supported by the good agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. The Cccm structure is favorable with partial hydrogen bond symmetrization above 37 GPa. Upon further compression, H2 molecules disappear and two intriguing metallic structures with R3m and Im-3m symmetries are reconstructive above 111 and 180 GPa, respectively. The predicted metallization pressure is 111 GPa, which is approximately one-third of the currently suggested metallization pressure of bulk molecular hydrogen. Application of the Allen-Dynes-modified McMillan equation for the Im-3m structure yields high Tc values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H2-rich van der Waals compounds and MH3 type hydride thus far.

Pressure-induced decomposition of solid hydrogen sulfide

Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with

Lowest enthalpy polymorph of cold-compressed graphite phase

T_{c}\approx

Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An ab initio study

190 K in a H

Mechanical and metallic properties of tantalum nitrides from first-principles calculations

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Scandium-Doped AlN 1D Hexagonal Nanoprisms: A Class of Room-Temperature Ferromagnetic Materials†

S sample [arXiv: 1412.0460 (2014)] which is associates with the elemental decomposition into H

Structural stability of polymeric nitrogen: A first-principles investigation

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Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations

S [Sci. Rep. 4, 6968 (2014)]. Therefore, on what pressure H

Nitrogen concentration driving the hardness of rhenium nitrides.

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A new phase of solid iodine with different molecular covalent bonds

S can decompose and which kind of the products of decomposition urgent need to be solved. In this paper, we have performed an extensive structural study on different stoichiometries H