...学性质 - docin.com豆丁网 2 Sc 和Al 3 Sc 的总态密度(Total density of states, TDOS)和分波态密度(Partial density of states, PDOS)进行计算，结果如图 2 所示。
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The band structure, energy gap, the density of states and the partial density of states in the case.
在此基础上计算了化合物的能带结构和电子能态密度。
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.
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。
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