[Wien] How to choose the substitution site when performing the calculation of doping?

[Jian Zhu]

Dear all wien2k users,
   Recently, when I perform the doping calculation, I encounter an uncertain
problem. I need your confirmation. When performing doping calculation, I
construct a supercell firstly.Then one or several congeneric atoms are
substituted by one impurity atom or several impurity ones. Taking TiC as the
example, there are two atoms in a TiC unit cell,i.e. one C atom and one Ti
atom. There are 16 atoms in the supercell after a 2*2*2 supercell is
created, i.e. 8 C atoms and 8 Ti ones. Now, I am planing to substitute one C
atom with one N atom. My problem is which C atom among 8 C atoms should be
chosen to be substituted by one N atom? Any C atom is ok?
Furthermore,when the number of atoms more than one  in the supercell are
chosen to be substituted by impurity atoms, how to choose the C atoms to be
substituted by N atoms? Thank you in advance.
   Best regards.

Sincerely yours,

Fei Tun

-- 
Scoool of Materials Science and Engineering
Central South University
Fei Tun
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