中科大 Materials Studio 培训教程13(包你学会)概要1.ppt

* To set up a work function calculation Either import a structure of the bulk material from a pre-existing file or construct a new structure using the sketching and crystal building tools in the Materials Visualizer. Geometry optimize the bulk structure using CASTEP. Cleave the required crystallographic surface using the Cleave Surface dialog so that the thickness provides a meaningful representation of the bulk. Build a vacuum slab using the Build Vacuum Slab Crystal dialog, you should ensure that the distance between the surface and the end of the vacuum is great enough that there can be no potential interactions between the surface and the next layer. Choose Modules | CASTEP | Calculation from the menu bar. Select the Setup tab. Choose the Geometry Optimization task. Fix Cartesian atomic positions of some atoms in the middle of the slab using the Edit Constraints dialog, accessible from the Modify menu. Select either the LDA or GGA Functional from the dropdown list (see the theory section for more information on functionals). Click the Run button. Follow the steps in the Displaying the averaged potential chart for work function calculations topic. 功函数计算 1。输入一个软件自带的已知体结构，或用 sketching 和 crystal building 工具建立一个新结构。 Geometry optimize the bulk structure using CASTEP. Cleave the required crystallographic surface using the Cleave Surface dialog so that the thickness provides a meaningful representation of the bulk. Build a vacuum slab using the Build Vacuum Slab Crystal dialog, you should ensure that the distance between the surface and the end of the vacuum is great enough that there can be no potential interactions between the surface and the next layer. Choose Modules | CASTEP | Calculation from the menu bar. Select the Setup tab. Choose the Geometry Optimization task. Fix Cartesian atomic positions of some atoms in the middle of the slab using the Edit Constraints dialog, accessible from the Modify menu. Select either the LDA or GGA Functional fro