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
how can i calculate the formation energy for a doped structure
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magnones
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how can i calculate the formation energy for a doped structure
Last edited by magnones on Wed May 30, 2007 5:07 am, edited 1 time in total.
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alex
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how can i calculate the formation energy for a doped structure
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
Hth
Alex
Last edited by alex on Wed Jul 04, 2007 7:08 am, edited 1 time in total.