How to set up Pseudo hydrogen for polar semiconductor surface slab

Message

mqtan · #1 Post by **mqtan** » Sat Apr 07, 2007 12:11 am

Dear Admin,

this is to inquire how to set up pseudo hydrogen in a calculation for a polar semiconductor surface slab. These pseudo hydrogen are uased to saturate the bottom surface of the slab.

Thank you.

#2 Post by **admin** » Tue Apr 10, 2007 1:33 pm

I am sorry, maybe I do not understand your question properly. Please saturate the dangling bonds at the bottom of ths slab with Hydrogen

vasp · #3 Post by **vasp** » Wed Apr 11, 2007 7:00 am

I am not an expert, but on the basis of my experience I would say that: You have to know, how many dangling bonds there are on the bottom surface of the slab. Then you must know, how to saturate these dangling bonds. It depends on the considered system (there are different kinds of pseudo-hydrogen in addition to the real hydrogen). It is good to know also the correct directions of the dangling bonds to increase the speed of convergence. But this is not necessary, because vasp will find out the correct geometry, if you use optimization of the geometry.

Best regards,
Marko