Mid-term Examination of

First Principles Calculation of Semiconductor and Optoelectronic Materials : Fundamentals

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1. Key-in NaCl crystal structures by hand, and find symmetry and impose it, then show both conventional and primitive cells.

2. Draw and build C₂₀ by hand .

3. How to set parameters of your calculations so the Zn has d_z² orbital most similar to textbook? Have a try.

4. From the trend of calculated C-C Mulliken bond order of C₂H₆, C₂H₄, C₂H₂, discuss what is the C-C bond order of diatomic molecule C₂?

5. Perform Mulliken analysis on O₂ and N₂, which one had larger bond order index? why?