We present the first-principles calculations of lithium-intercalated diamond-like boron compounds LiB and LiB 2 . Although the pristine diamond structure of boron is dynamically unstable, LiB has no imaginary phonon mode after lithium intercalation. Our calculations show that LiB is an insulator with a direct energy gap of 1.45 eV. By removing a face-centered cubic sublattice of lithium from LiB, a metallic compound LiB 2 is obtained. Based on Wannier interpolation, the electron–phonon coupling in LiB 2 is accurately determined. We find that LiB 2 is stable above 12 GPa, with superconducting transition temperature close to 60 K.

中文翻译：

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嵌入锂的类金刚石硼化合物中的电子结构，声子和高温声子介导的超导性

我们介绍了锂嵌入的类金刚石硼化合物LiB和LiB 2的第一性原理计算。尽管硼的原始金刚石结构是动态不稳定的，但锂嵌入后，LiB没有虚构的声子模。我们的计算表明，LiB是具有1.45 eV的直接能隙的绝缘体。通过从LiB去除锂的面心立方亚晶格，获得金属化合物LiB 2。基于Wannier插值，可以准确确定LiB 2中的电子-声子耦合。我们发现LiB 2在12 GPa以上是稳定的，超导转变温度接近60K。