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Superhard and superconducting structures of BC5

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8 Author(s)
Li, Quan ; State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China ; Wang, Hui ; Tian, Yongjun ; Xia, Yang
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The crystal structures of the synthesized superhard diamondlike BC5 have been extensively explored through ab initio evolutionary algorithm. We uncovered seven intriguing low-energy structures all possessing sp3 hybridizations. After examining the dynamical stability, it is found that two Pmma structures (Pmma-1 and Pmma-2) are energetically more preferable. The simulated x-ray diffraction pattern, Raman modes, and Vickers hardness for Pmma-1 and Pmma-2 structures show remarkable agreement with the experimental data. Electronic and electron–phonon coupling calculations reveal that the two Pmma structures are hole conducting and superconducting with critical temperature ∼11–23 K.

Published in:

Journal of Applied Physics  (Volume:108 ,  Issue: 2 )

Date of Publication:

Jul 2010

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