[Wien] Regarding doping

[delamora]

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 90.000000 90.000000 90.000000
Na

NaCl_super.struct:ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
NaCl_super.struct:ATOM   2: X=0.50000000 Y=0.50000000 Z=0.00000000
NaCl_super.struct:ATOM   3: X=0.50000000 Y=0.00000000 Z=0.50000000
NaCl_super.struct:ATOM   4: X=0.00000000 Y=0.50000000 Z=0.50000000

Cl

NaCl_super.struct:ATOM   5: X=0.50000000 Y=0.00000000 Z=0.00000000
NaCl_super.struct:ATOM   6: X=0.00000000 Y=0.50000000 Z=0.00000000
NaCl_super.struct:ATOM   7: X=0.00000000 Y=0.00000000 Z=0.50000000
NaCl_super.struct:ATOM   8: X=0.50000000 Y=0.50000000 Z=0.50000000


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-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda <mandeep103 at gmail.com>
Enviado: lunes, 28 de diciembre de 2015 06:45 a. m.
Para: wien at 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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