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Issue 57, 2015
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Prediction of novel crystal structures and superconductivity of compressed HBr

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Abstract

The crystal structures of HBr under high pressure have been explored systematically using the particle swarm optimization method. Two new stable structures (I[4 with combining macron]2d and C2/m) were predicted above 100 GPa which have lower energies than the previously suggested P[1 with combining macron] structure. A sequence of phase transitions from molecular to cluster, to chain, and then to the atomic phase was revealed. Enthalpy and phonon calculations affirm the thermodynamic stability of the high-pressure polymorphs. Significantly, both high pressure phases (C2/m and Pmmn) were found to be superconducting with a maximum critical temperature close to 30 K at 150 GPa. The present results provide a clear high-pressure transformation pathway that helps to understand the structural evolution and superconductivity of highly compressed HBr.

Graphical abstract: Prediction of novel crystal structures and superconductivity of compressed HBr

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Publication details

The article was received on 18 Apr 2015, accepted on 12 May 2015 and first published on 12 May 2015


Article type: Paper
DOI: 10.1039/C5RA06998J
Citation: RSC Adv., 2015,5, 45812-45816
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    Prediction of novel crystal structures and superconductivity of compressed HBr

    S. Lu, M. Wu, H. Liu, J. S. Tse and B. Yang, RSC Adv., 2015, 5, 45812
    DOI: 10.1039/C5RA06998J

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