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

The high pressure structures, metallization and superconductivity of recently synthesized H 2 -containing compounds (H 2 S) 2 H 2 are elucidated by ab initio calculations. The ordered crystal structure with P 1 symmetry is determined, supported by the good agreement between theoretical and experimen...

Full description

Saved in:
Bibliographic Details
Published in:Scientific reports 2014-11, Vol.4 (1), p.6968-6968, Article 6968
Main Authors: Duan, Defang, Liu, Yunxian, Tian, Fubo, Li, Da, Huang, Xiaoli, Zhao, Zhonglong, Yu, Hongyu, Liu, Bingbing, Tian, Wenjing, Cui, Tian
Format: Article
Language:English
Subjects:
119/118
639/301/1034
639/766/119
Compression
Crystal structure
Data processing
Decomposition
High pressure
Humanities and Social Sciences
Hydrogen bonds
Hydrogen sulfide
Laboratories
multidisciplinary
Pressure
Raman spectroscopy
Science
X-ray diffraction
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The high pressure structures, metallization and superconductivity of recently synthesized H 2 -containing compounds (H 2 S) 2 H 2 are elucidated by ab initio calculations. The ordered crystal structure with P 1 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, H 2 molecules disappear and two intriguing metallic structures with R 3m and Im- 3 m 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- 3 m structure yields high T c values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H 2 -rich van der Waals compounds and MH 3 type hydride thus far.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep06968