Electronic structure, lattice vibration and superconductivity incarbon related materials

点击翻译按钮获取中文摘要

We clarified the effect of lattice vibration on the electronic structures from first principles. In particular, for superconductivity we developed a new program based on the fundamental equation and found that the obtained critical temperature agrees well with the experiment in the fullerene compounds. We also showed that the temperature and isotope dependence of the band gap in diamond can be explained by taking into account the lattice vibration. In addition, we proposed a new one-dimensional alkali-doped fullerene compounds encapsulated in BN nanotubes, which may exhibit high-temperature superconductivity. Furthermore, we studied the optical properties of ultrathin carbon nanotubes and found that most of them are non-luminescent.