How to model surfaces: The slab model (Crystal code)

• Introduction
• The bulk crystal: MgO
• Specifying the surface plane - Miller indices
• Choosing the slab thickness and the surface termination
• Computing the surface energy
• Properties of the surface: charge distribution and electrostatic potential
• Surface reconstruction
• Modeling steps and kinks

Figure 1 The Crystallographic cell of MgO	Figure 2 The Primitive Cell of MgO

Figure 3 Four primitive cells of the MgO(100) surface

Alumina slab (001) - lateral view	Alumina slab (001) - top view

http://www.theochem.unito.it/crystal_tuto/mssc2013_cd/tutorials/surfaces/surfaces_tut.html