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hi all i want to make a physics question i have a strcuture (in this case fluorite strcucture) CeO2 and i want to calculate the oxygen vacancy energy formation, when this strcuture is dopes whit two trivalents ions, i want to know what is the formula for vacancy formation that i should use ? i want to know to if i need to make some relaxations (in what strcture should i relax) in the structure to calculate accurate energy formations.

please anyone whit some information that could help me please

Calculate the total energy of a formula unit CeO2 in the flourite structure, the total energy of your M2O3 in its most stable structure (e.g. M=Al, alpha-Al2O3) and than simply add them up according to the stochiometry of the doped structure and compare with the total energy of the doped structure.

Hth

Alex