For calculation and analysis any of compound in CASTAP or Dmol3 which i want to modify by doping.
Hello Dear,
Doping in the material studio is very simple.
Firstly relaxed the structure without doping, and you get the optimized structure.
The next step is to select the atom from the periodic table that you want to dope on the optimized structure.
Then optimized again for the optimized structure, it will alter your crystal symmetry upon doping.
If you have any question please write back to me.
With Regards
Sahil Dani
You can use the material studio software to create and modify the compound by doping.
First of all, you have to know the symmetry space group, possible lattice parameters and Wyckoff position of your compound. Then built a unit cell of your desired crystal and add the atom from the periodic table.
The steps are like-
1. Built a unit cell of the desired compound.
2. Make it Supercell from the built menu.
3. Make it P1 Space group.
4. Select the symmetry atoms you want to replace by doping.
5. Replace with desired atoms.
6. Put different colors on the dopants to display the atoms uniquely.
7. Calculate the doping level from a unit cell.
8. Click on Find symmetry from the built menu bar to put the space group.
9. Then you can run your program to calculate using CASTEP or Dmol3
Hope you will get help from this.
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