hi, everyone
When the parameter of the metal-oxide is known, if the oxygen anion vacancies were obtained through removing the oxygen atom from lattice site? ?!
anion vacancy
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weizz
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anion vacancy
Last edited by weizz on Thu Sep 13, 2007 1:14 am, edited 1 time in total.
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admin
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anion vacancy
sorry, what do you mean?
Last edited by admin on Fri Sep 14, 2007 11:41 am, edited 1 time in total.
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weizz
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anion vacancy
whether the anion vacancies of metal-oxide can be obtained through subtract one or more oxygen atoms??
Last edited by weizz on Tue Sep 18, 2007 9:45 am, edited 1 time in total.
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simoneca
anion vacancy
I think so, you should remove the anion and relax the structure. But pay attention to the cell replicas for defect concentration. Usually to achieve a low vacancy concentration (hence a defect) you have to use a very large cell, sometimes made of several unit cells, and so the system become very big...
Last edited by simoneca on Wed Sep 26, 2007 7:17 am, edited 1 time in total.