In principle yes, but realistic calculations will depend both on your computing facilities and the doping concentration.
Since it uses DFT which allows one to calculate the electronic properties of solids, crystalline materials and so on, in principle one can . But I have no experience of doing such calculation you are confronted with.
Thanks every body for your kind ans. as well as your valuable time. But I am still unable to calcuate.
The optical properties of a doped material can be calculated by using CASTEP code through the supercell approach. The VCA method only allow us to study the electronic and mechanical properties of a doped structure. However, though I am not sure about the applicability of VCA method. Supercell method is widely accepted and reliable. The following paper can be useful.
Article Effect of metal doping on the visible light absorption, elec...
It is possible indeed, however, realistic calculations will depend both on computing facilities and the doping concentration.
It is possible two ways.The optical properties of a doped material can be calculated through supercell approach. Another method, the optimize structure convert into disorder atoms, then start optical properties.
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