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Chin. Phys. B, 2019, Vol. 28(10): 107104    DOI: 10.1088/1674-1056/ab4253
Special Issue: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery
TOPICAL REVIEW—CALYPSO structure prediction methodology and its applications to materials discovery Prev   Next  

The role of CALYPSO in the discovery of high-Tc hydrogen-rich superconductors

Wenwen Cui(崔文文), Yinwei Li(李印威)
Laboratory of Quantum Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China
Abstract  Hydrogen-rich compounds are promising candidates for high-Tc or even room-temperature superconductors. The search for high-Tc hydrides poses a major experimental challenge because there are many known hydrides and even more unknown hydrides with unusual stoichiometries under high pressure. The combination of crystal structure prediction and first-principles calculations has played an important role in the search for high-Tc hydrides, especially in guiding experimental synthesis. Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) is one of the most efficient methods for predicting stable or metastable structures from the chemical composition alone. This review summarizes the superconducting hydrides predicted using CALYPSO. We focus on two breakthroughs toward room-temperature superconductors initiated by CALYPSO:the prediction of high-Tc superconductivity in compressed hydrogen sulfide and lanthanum hydrides, both of which have been confirmed experimentally and have set new record Tc values. We also address the challenges and outlook in this field.
Keywords:  CALYPSO      structure prediction      hydrogen-rich superconductors  
Received:  20 June 2019      Revised:  05 September 2019      Published:  05 October 2019
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  74.25.Dw (Superconductivity phase diagrams)  
  74.70.-b (Superconducting materials other than cuprates)  
  74.25.Jb (Electronic structure (photoemission, etc.))  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11804128 and 11722433), the Qing Lan Project of Jiangsu Province, China, and the Six Talent Peaks Project of Jiangsu Province, China.
Corresponding Authors:  Yinwei Li     E-mail:  yinwei_li@jsnu.edu.cn

Cite this article: 

Wenwen Cui(崔文文), Yinwei Li(李印威) The role of CALYPSO in the discovery of high-Tc hydrogen-rich superconductors 2019 Chin. Phys. B 28 107104

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