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- W2040442871 abstract "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." @default.
- W2040442871 created "2016-06-24" @default.
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- W2040442871 date "2010-07-15" @default.
- W2040442871 modified "2023-10-16" @default.
- W2040442871 title "Superhard and superconducting structures of BC5" @default.
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- W2040442871 doi "https://doi.org/10.1063/1.3452374" @default.
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