I like to use PyDII for defect density calculation using VASP, In my case we like to study the defect formation energy of Zn4Sb3 and Ce doped Zn4Sb3, since we believe doping induced defects enhances the thermopower. Can you please comment on the possibility of studying the defect formation energy ??
Dear
i have not understand completly your question but let me suggest some things. if you are interesting to calculate the defects formation energies in a given system this can done using the next steps:
- you should obtain the total energy of the host system without defects that can be called Etot(perfect).
- calculate the total energy of the supercell with a defects after full relaxation E(defect)
- calculate the chemeical potential of the defect (dopant )element. m(defect)
the formation energy in this case can be easly calculated according to:
Ef(defect) = E(defect) - Etot (perfect) (+/-) m(defect)
if the defect is charged we should add additional.
+/- depends on the introduced defect (total nombre of atoms increased or decreased)
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