[Pw_forum] passivation

[peyman amiri]

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. 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?


Your kind explanations and comments on these questions are highly apprecaited.

With best regards
Peiman 
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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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