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High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides

Published version
Peer-reviewed

Repository DOI


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Authors

Fu, Y 
Du, X 
Zhang, L 
Peng, F 
Zhang, M 

Abstract

Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are investigated. We predict that SbH4 and AsH8 will be high-temperature superconductors at megabar pressures, with critical temperatures in excess of 100 K. The highly symmetric hexagonal SbH4 phase is predicted to be stabilized above about 150 GPa, which is readily achievable in diamond anvil cell experiments. We find that all phosphorus hydrides are metastable with respect to decomposition into the elements within the pressure range studied. Trends based on our results and literature data reveal a connection between the high-pressure behaviors and ambient-pressure chemical quantities which provides insight into understanding which elements may form hydrogen-rich high-temperature superconducting phases at high pressures.

Description

Keywords

cond-mat.supr-con, cond-mat.supr-con

Journal Title

Chemistry of Materials

Conference Name

Journal ISSN

0897-4756
1520-5002

Volume Title

28

Publisher

American Chemical Society (ACS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/K014560/1)
The authors thank Eva Zurek for sharing structure data for iodine hydride. The work at Jilin Univ. is supported by the funding of National Natural Science Foundation of China under Grant Nos. 11274136 and 11534003, 2012 Changjiang Scholar of Ministry of Education and the Postdoctoral Science Foundation of China under grant 2013M541283. L.Z. acknowledges funding support from the Recruitment Program of Global Youth Experts in China. Part of calculations was performed in the high performance computing center of Jilin Univ. R.J.N. acknowledges financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the UK [EP/J017639/1]. R.J.N. and C.J.P. acknowledge use of the Archer facility of the U.K.’s national high-performance computing service (for which access was obtained via the UKCP consortium [EP/K013564/1]).