110-1 第一原理計算材料科學 期中考

110-1 First-Principles CMS Mid-term Exam

（每題貼上操作關鍵過程三張圖，結果一張圖，務必適當放大以利判讀。答案以檔名 〔期中考 - 第一原理 -(姓名)-(學號)〕 .pdf ，信件主旨與檔名相同，寄送 ustc_castep@163.com）

(Paste screen capture for three key steps for each question, followed by one that indicating result. Make sure you resize figures adiquately for clear reading and marking, simple words clarify your operation will help. The file that contains answer should be named as [Md-term_Exam]-[First-Principles]-[Your-Name]-[Student-ID] in .pdf format, and an sent as attched file to ustc_castep@163.com with Subject titled the same as the attached file name.)

 

一、使用 ICSD，取得 alpha-硼 的晶體結構，載入到 Matterials Studio 中顯示。

1. Use ICSD, get the crystal structure of alpha-Boron, load into Materials Studio to visualize it.

二、證明 CO₂ 是直線分子而 H₂O 不是，並另外呈現這兩個分子的表面電位極性。

2. Prove that CO2 molecule is liner but H2O is not, and plot the surface electrostaic potential of these two molecules.

三、分別由能帶結構與態密度，估計 矽 的能隙。

Estimate band gap from Si crystal based on band structure and density of states.

四、找出 立方 BN 主導最高佔態的元素與其軌域。

4. Find the element and atomic orbital which domiate cubic-BN.

五、預測鐵的自發磁化率。

5. Predict the spontanious magnetization of Fe.