i want to run exciting for a doped materiel ( an exemple with impurtie for exemple tio2 doped by mn 5% )
if its possible how to write the input file ? and where I can introduce percent of impurtées into the input file?
thanks !
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1. Use a super-cell and replace some of the Ti atoms with Mn, but this will be very slow for a 5% concentration.
2. Just add or subtract excess electrons (use chgexs to set the value), but this is an approximation to the physical picture and may be inappropriate to what you want.
3. You could try and construct a Ti/Mn hybrid atom with a fractional charge (this is possible by modifying the species file), but once again this may be inappropriate for the physics.
4. Try another code which can handle this sort of thing (using, for example, the coherent potential approximation)
Cheers,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
i want to run exciting for a doped materiel ( an exemple with impurtie for exemple tio2 doped by mn 5% )
if its possible how to write the input file ? and where I can introduce percent of impurtées into the input file?
thanks !
That's quite tricky with LAPW. You could:
1. Use a super-cell and replace some of the Ti atoms with Mn, but this will be very slow for a 5% concentration.
2. Just add or subtract excess electrons (use chgexs to set the value), but this is an approximation to the physical picture and may be inappropriate to what you want.
3. You could try and construct a Ti/Mn hybrid atom with a fractional charge (this is possible by modifying the species file), but once again this may be inappropriate for the physics.
4. Try another code which can handle this sort of thing (using, for example, the coherent potential approximation)
Cheers,
Kay.