formation energy of N in ZnO
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mila880227
formation energy of N in ZnO
in ZnO,how to calculate the formation energy of defects
Last edited by mila880227 on Thu Jul 14, 2011 4:29 am, edited 1 time in total.
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Danny
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formation energy of N in ZnO
very simple: just do what you say here:
calculate the energy needed to form a defect...ie first there is no defect, then there is a defect, what is the difference in energy?
When you have this, now you need to think of a way to make sure you have the same amount of ions of each type initially(when there is no defect) and afterward(when you have a defect).
Danny
calculate the energy needed to form a defect...ie first there is no defect, then there is a defect, what is the difference in energy?
When you have this, now you need to think of a way to make sure you have the same amount of ions of each type initially(when there is no defect) and afterward(when you have a defect).
Danny
Last edited by Danny on Fri Jul 15, 2011 2:33 am, edited 1 time in total.
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superyoyo
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formation energy of N in ZnO
Please have a look at a paper by Prof. Van de Walle,
J. Appl. Phys. 95, 3851 (2004)
It is a good start.
J. Appl. Phys. 95, 3851 (2004)
It is a good start.
Last edited by superyoyo on Fri Jul 22, 2011 5:57 am, edited 1 time in total.