...国海洋大学》2011年博士论文 1 4.6.3 态密度（DOS） 71-74 4.7 光学性质 74-78 4.7.1 总态密度（Total Density of States, TDOS） 76-77 4.7.2 吸收光谱 77-78 4.8 小结 78-80 5 Pt_n(n..
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本文基于局域密度泛函理论（LDF）和LMTO-ASA方法，计算了稳定的六角结构碳化钨和碳化钼的自洽能带结构，总态密度和分波态密度。
The self-consistent band structure, total and partial density of states for the stable compounds hcp-WC and MoC are calculated by the LMTO-ASA method based on Kohn-Sham's LDF theory.
在以上最佳键长处计算了总 态密度，考虑 终 态和弛豫效应后与UPS实验结果符合更好。
The total density of states with above bond distance is calculated and it is in good agreement with the UPS result considering final state and relaxation effect.
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