There are approximations done in doping, for example;
NaCl with 25% doping of K
Take the normal NaCl cell then you make a supercell with "supercell" and make a
cell of 1x1x1 and save it as "P", in this new cell you will have 4 Na atoms and
4 Cl atoms
P LATTICE,NONEQUIV. ATOMS 8
MODE OF CALC=RELA unit=ang
10.215864 10.215864 10.215864 90.00 90.00 90.00
Na
NaCl_super.struct:ATOM 1: X=0. Y=0. Z=0.
NaCl_super.struct:ATOM 2: X=0.5000 Y=0.5000 Z=0.
NaCl_super.struct:ATOM 3: X=0.5000 Y=0. Z=0.5000
NaCl_super.struct:ATOM 4: X=0. Y=0.5000 Z=0.5000
Cl
NaCl_super.struct:ATOM 5: X=0.5000 Y=0. Z=0.
NaCl_super.struct:ATOM 6: X=0. Y=0.5000 Z=0.
NaCl_super.struct:ATOM 7: X=0. Y=0. Z=0.5000
NaCl_super.struct:ATOM 8: X=0.5000 Y=0.5000 Z=0.5000
so you replace one by K.
Then with sgroup you will get a more symmetric cell
The problem is that you have a "crystalline doping", that is, K is ordered in
the crystal
Now, if you need 20% that's a bit more difficult, but if you need 2% that is
very difficult since you need a cell with 50 atoms so you replace one, this is
quite computer demanding
De: wien-boun...@zeus.theochem.tuwien.ac.at
en nombre de mandeep hooda
Enviado: lunes, 28 de diciembre de 2015 06:45 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Regarding doping
Dear Wien2k users
I am new to wien2k. I want to know how to dope any
material in wien2k. Experimentally I know how to do it but in wien2k I am
unaware of it. For eg. If I want to dope ZrTe5 with Ni of 20 concentration or
something else. Experimentally I know at which atom Ni sits and I can assign
wyckoff position of that atom to nickel. So please explain me in very simple
way how to do it in wien2k. And my second question is regarding TEMP by
smearing. What is the use of this function. I'll really grateful to you for the
help
Thanking you in advance
Mandeep Kumar Hooda
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