Abstract A new superhard carbon allotrope oC48 is uncovered. The mechanical and electronic properties of oC48 were studied by using first principles calculations. The calculated results of elastic constants and phonon dispersion show that oC48 is mechanically and dynamically stable. The hardness of oC48 is predicted to be 73.3 GPa, which indicates the superhardness of oC48. The elastic anisotropy of oC48 were also analyzed in detail. The band structure of oC48 shows that it is an indirect band gap semiconductor with a band gap of 1.464 eV.

中文翻译：

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正交碳oC48：一种新的超硬碳同素异形体

摘要 发现了一种新的超硬碳同素异形体 oC48。通过使用第一性原理计算研究了 oC48 的机械和电子特性。弹性常数和声子色散的计算结果表明，oC48 是机械和动态稳定的。oC48 的硬度预计为 73.3 GPa，表明 oC48 的超硬度。还详细分析了oC48的弹性各向异性。oC48 的能带结构表明它是一种间接带隙半导体，带隙为 1.464 eV。