Available from: Quan Li
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ABSTRACT: The crystal structures of the synthesized superhard diamondlike BC <sub>5</sub> have been extensively explored through ab initio evolutionary algorithm. We uncovered seven intriguing low-energy structures all possessing sp<sup>3</sup> 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 .
Journal of Applied Physics 08/2010; 108(2-108):023507 - 023507-5. DOI:10.1063/1.3452374 · 2.18 Impact Factor