中科大MaterialsStudio培训教程9(包你学会)请将这一系列全看完,一定有收获。资料解读.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