刘鹏飞的个人博客分享 http://blog.sciencenet.cn/u/pfliu89

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0. Quantum-ESPRESSO之电子结构计算

已有 5571 次阅读 2018-1-27 12:08 |个人分类:Quantum-ESPRESSO|系统分类:科研笔记| electronic structure, Calculation, pwscf, band, dos

In the following tutorials, we show how to calculate electronic structure of monolayer BN with the Quantum-ESPRESSO package (www.quantum-espresso.org). The main contents are summarized as follows:

 1. Variable Cell Relax and Relax      (结构优化)

 2. Self-Consistent Calculation          (自洽计算)

 3. Electron Charge Density               (电荷密度)

 4. Difference Charge Density       (差分电荷密度)

 5. Electron Localization Function  (局域电荷密度)

 6. Scanning Tunneling Microscope   (STM分析)

 7. Work Function                               (功函数)

 8. Fermi Surface                                   (费米面)

 9. Density of States                              (态密度)

10. Band Structure                                   (能带)



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