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——本文利用理论上严格的从头算方法计算了金刚石的能带,得到了与实验基本一致的结果.并对目前解决边界条件的方法之一——加饱和子钝化表面悬挂键——进行了研究,发现利用H或虚C(以下均用 C_v表示)作饱和子,不能得到正确的结果.因为这些键长并不对应体系总能量的极小值和最佳带隙,而对应于体系的总能量极小值和最佳带隙的键长处在C—H和C—Cv键之间,约在1.25～1.26(?)之间.另外,对从头计算方法的原理和计算上的一些考虑也作了简单的介绍.
- In this paper, the energy band of diamond has been calculated by using a rigorous ab initio method and the results are basically consistent with the experimental results. And one of the methods to solve the boundary condition - adding saturating sub passivation surface dangling bonds We find that we can not get the correct result by using H or imaginary C (denoted by C_v below) as the saturation, because the bond length does not correspond to the minimum value of the total energy and the best bandgap of the system, Of the total energy minimum and the best band gap between the C-H and C-Cv bonds, between about 1.25 ~ 1.26 (?). In addition, the principle of ab initio method and some of the calculations Consider also made a brief introduction.