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Scientific Reports, volume 4, issue 1, publication number 6968

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

Duan Defang 1, 2
Liu Yunxian 1
Tian Fubo 1
Li Da 1
Huang Xiaoli 1
Zhao Zhonglong 1
Yu Hongyu 1
Bingbing LIU 1
Tian Wenjing 2
Tian Cui 1
Publication typeJournal Article
Publication date2014-11-10
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor4.6
ISSN20452322
PubMed ID:  25382349
Multidisciplinary
Abstract
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.

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GOST Copy
Duan D. et al. Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity // Scientific Reports. 2014. Vol. 4. No. 1. 6968
GOST all authors (up to 50) Copy
Duan D., Liu Y., Tian F., Li D., Huang X., Zhao Z., Yu H., Bingbing L., Tian W., Tian C. Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity // Scientific Reports. 2014. Vol. 4. No. 1. 6968
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RIS Copy
TY - JOUR
DO - 10.1038/srep06968
UR - https://doi.org/10.1038%2Fsrep06968
TI - Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
T2 - Scientific Reports
AU - Duan, Defang
AU - Liu, Yunxian
AU - Tian, Fubo
AU - Li, Da
AU - Huang, Xiaoli
AU - Zhao, Zhonglong
AU - Yu, Hongyu
AU - Bingbing, LIU
AU - Tian, Wenjing
AU - Tian, Cui
PY - 2014
DA - 2014/11/10 00:00:00
PB - Springer Nature
IS - 1
VL - 4
PMID - 25382349
SN - 2045-2322
ER -
BibTex
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BibTex Copy
@article{2014_Duan
author = {Defang Duan and Yunxian Liu and Fubo Tian and Da Li and Xiaoli Huang and Zhonglong Zhao and Hongyu Yu and LIU Bingbing and Wenjing Tian and Cui Tian},
title = {Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity},
journal = {Scientific Reports},
year = {2014},
volume = {4},
publisher = {Springer Nature},
month = {nov},
url = {https://doi.org/10.1038%2Fsrep06968},
number = {1},
doi = {10.1038/srep06968}
}
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