[Pw_forum] passivation

[Ngoc Linh Nguyen]

peyman amiri wrote:
> Dear all
>  I am working on (100) and (110) free surfaces of cubic NaCl type MnSe 
> (alpha-MnSe) with aniferromagnetic order in 111 direction. Since 
> alpha-MnSe is a semiconductor, I like to passivate the Mn and Se 
> dangling bonds at the free surfaces by using Hydrogen atoms. 
> Unfortunately it is not clear to me which type of H pseudopotential 
> has to be used for passivation of surface Mn and Se atoms.
>
You should estimate it by yourself what is the best PP for your model, 
but in my opinion I often use ultrasolf PP for surface models than 
others because it results close experiment's one.
If you use Ultrasolf PP, you should find also Ultrasolf PP for other 
kinds of atom.
> Should I use (positive/negative) charged hydrogen atoms or neutral H 
> atoms are enough for passivation. Moreover, how many Hydrogen atoms 
> are needed for the passivation of surface Mn and Se dangling bonds?
>
Again, it is a question that you have to figure it out by yourself. As 
far as I know the passivation depends not only on kind of adopted atoms 
but also on positions of the absorbates. Finding out the optimum 
parameters is as the first step of your problem.

Good luck,

Linh


>
> Your kind explanations and comments on these questions are highly 
> apprecaited.
>
> With best regards
> Peiman
> ======================================
> Peiman Amiri
> Computational Condensed Matter Research Lab
> Physics Department, Isfahan University of Technology, Iran
>
> Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746
> ------------------------------
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 Nguyen Ngoc Linh, PhD Student
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