Department of Materials, University of Oxford, Oxford, United Kingdom.
Phys Rev Lett. 2010 Dec 31;105(26):265501. doi: 10.1103/PhysRevLett.105.265501. Epub 2010 Dec 20.
We calculate from first principles the temperature-dependent renormalization of the direct band gap of diamond arising from electron-phonon interactions. The calculated temperature dependence is in good agreement with spectroscopic ellipsometry measurements, and the zero-point renormalization of the band gap is found to be as large as 0.6 eV. We also calculate the temperature-dependent broadening of the direct absorption edge and find good agreement with experiment. Our work calls for a critical revision of the band structures of other carbon-based materials calculated by neglecting electron-phonon interactions.
我们从第一性原理出发计算了金刚石中由于电子-声子相互作用而导致的直接带隙随温度的重新归一化。计算出的温度依赖性与光谱椭圆光度法测量结果非常吻合，并且发现带隙的零点重归一化高达 0.6 eV。我们还计算了直接吸收边随温度的展宽，并与实验结果吻合良好。我们的工作要求对其他通过忽略电子-声子相互作用计算的基于碳的材料的能带结构进行批判性修正。
